tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate

C33H49NO5 — CID 57054078

IUPACtert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate
SMILESCCCCCCCCO[C@@]1(N(C)C(=O)OC(C)(C)C)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C33H49NO5/c1-6-7-8-9-10-17-22-38-33(34(5)31(35)39-32(2,3)4)24-29(36-25-27-18-13-11-14-19-27)23-30(33)37-26-28-20-15-12-16-21-28/h11-16,18-21,29-30H,6-10,17,22-26H2,1-5H3/t29-,30+,33-/m0/s1
InChIKeyDPFODFRBLGTCPN-VATRQPNGSA-N
MW539.76 g/mol
LogP7.89
Rot. Bonds15

About tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate

tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate (PubChem CID 57054078) has the molecular formula C33H49NO5 and a molecular weight of 539.76 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate
PubChem CID57054078
Molecular FormulaC33H49NO5
Molecular Weight539.76 g/mol
Exact Mass539.36
IUPAC Nametert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate
SMILESCCCCCCCCO[C@@]1(N(C)C(=O)OC(C)(C)C)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C33H49NO5/c1-6-7-8-9-10-17-22-38-33(34(5)31(35)39-32(2,3)4)24-29(36-25-27-18-13-11-14-19-27)23-30(33)37-26-28-20-15-12-16-21-28/h11-16,18-21,29-30H,6-10,17,22-26H2,1-5H3/t29-,30+,33-/m0/s1
InChIKeyDPFODFRBLGTCPN-VATRQPNGSA-N
XLogP7.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57028072
(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57248223
ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
CID 57046533
1-tert-butyl-N-methoxy-N-methyl-3-phenylmethoxycyclobutane-1-carboxamide
CID 146463485
tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
CID 70584821
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
CID 11794942
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
CID 54753589
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate (CID 57054078) is tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate is CCCCCCCCO[C@@]1(N(C)C(=O)OC(C)(C)C)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate?
The InChIKey is DPFODFRBLGTCPN-VATRQPNGSA-N. The full InChI is InChI=1S/C33H49NO5/c1-6-7-8-9-10-17-22-38-33(34(5)31(35)39-32(2,3)4)24-29(36-25-27-18-13-11-14-19-27)23-30(33)37-26-28-20-15-12-16-21-28/h11-16,18-21,29-30H,6-10,17,22-26H2,1-5H3/t29-,30+,33-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate?
tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate has a molecular weight of 539.76 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate is sourced from PubChem (CID 57054078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).