methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate

C20H27NO6 — CID 134835902

IUPACmethyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(24)21-16(13-8-10-14(25-4)11-9-13)20(17(23)26-5)12-6-7-15(20)22/h8-11,16H,6-7,12H2,1-5H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyZAVUSZUGWDITFO-UZLBHIALSA-N
MW377.44 g/mol
LogP3.17
Rot. Bonds5

About methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate

methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134835902) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134835902
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(24)21-16(13-8-10-14(25-4)11-9-13)20(17(23)26-5)12-6-7-15(20)22/h8-11,16H,6-7,12H2,1-5H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyZAVUSZUGWDITFO-UZLBHIALSA-N
XLogP3.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
CID 162166400
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate
CID 102475270
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 89384809
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate (CID 134835902) is methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate is COC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccc(OC)cc2)CCCC1=O.
What is the InChIKey of methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is ZAVUSZUGWDITFO-UZLBHIALSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)27-18(24)21-16(13-8-10-14(25-4)11-9-13)20(17(23)26-5)12-6-7-15(20)22/h8-11,16H,6-7,12H2,1-5H3,(H,21,24)/t16-,20+/m1/s1.
What are the key properties of methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate?
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134835902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).