benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C33H53N3O12 — CID 160677016

IUPACbenzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCOCO[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C.COCO[C@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6.C13H23NO6/c1-20(2,3)28-19(24)22-16-10-15(11-17(16)27-13-25-4)21-18(23)26-12-14-8-6-5-7-9-14;1-13(2,3)20-12(17)14-9-5-8(11(15)16)6-10(9)19-7-18-4/h5-9,15-17H,10-13H2,1-4H3,(H,21,23)(H,22,24);8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t15-,16+,17+;8-,9+,10+/m11/s1
InChIKeyRNQVTZWWVHQPRS-HKJZABEFSA-N
MW683.80 g/mol
LogP4.32
Rot. Bonds12

About benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 160677016) has the molecular formula C33H53N3O12 and a molecular weight of 683.80 g/mol. Its IUPAC name is benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID160677016
Molecular FormulaC33H53N3O12
Molecular Weight683.80 g/mol
Exact Mass683.36
IUPAC Namebenzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCOCO[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C.COCO[C@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6.C13H23NO6/c1-20(2,3)28-19(24)22-16-10-15(11-17(16)27-13-25-4)21-18(23)26-12-14-8-6-5-7-9-14;1-13(2,3)20-12(17)14-9-5-8(11(15)16)6-10(9)19-7-18-4/h5-9,15-17H,10-13H2,1-4H3,(H,21,23)(H,22,24);8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t15-,16+,17+;8-,9+,10+/m11/s1
InChIKeyRNQVTZWWVHQPRS-HKJZABEFSA-N
XLogP4.32
TPSA189.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 160677016) is benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is COCO[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C.COCO[C@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is RNQVTZWWVHQPRS-HKJZABEFSA-N. The full InChI is InChI=1S/C20H30N2O6.C13H23NO6/c1-20(2,3)28-19(24)22-16-10-15(11-17(16)27-13-25-4)21-18(23)26-12-14-8-6-5-7-9-14;1-13(2,3)20-12(17)14-9-5-8(11(15)16)6-10(9)19-7-18-4/h5-9,15-17H,10-13H2,1-4H3,(H,21,23)(H,22,24);8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t15-,16+,17+;8-,9+,10+/m11/s1.
What are the key properties of benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 683.80 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamate;(1R,3S,4S)-3-(methoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 160677016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).