ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate

C21H29NO5 — CID 135063083

IUPACethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCCC1=O
InChIInChI=1S/C21H29NO5/c1-5-26-18(24)21(14-10-9-13-16(21)23)17(15-11-7-6-8-12-15)22-19(25)27-20(2,3)4/h6-8,11-12,17H,5,9-10,13-14H2,1-4H3,(H,22,25)/t17-,21+/m1/s1
InChIKeyYLINCLBZLDOVJJ-UTKZUKDTSA-N
MW375.47 g/mol
LogP3.94
Rot. Bonds5

About ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate

ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 135063083) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
PubChem CID135063083
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCCC1=O
InChIInChI=1S/C21H29NO5/c1-5-26-18(24)21(14-10-9-13-16(21)23)17(15-11-7-6-8-12-15)22-19(25)27-20(2,3)4/h6-8,11-12,17H,5,9-10,13-14H2,1-4H3,(H,22,25)/t17-,21+/m1/s1
InChIKeyYLINCLBZLDOVJJ-UTKZUKDTSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate
CID 134948434
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
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
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate (CID 135063083) is ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCCC1=O.
What is the InChIKey of ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is YLINCLBZLDOVJJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-26-18(24)21(14-10-9-13-16(21)23)17(15-11-7-6-8-12-15)22-19(25)27-20(2,3)4/h6-8,11-12,17H,5,9-10,13-14H2,1-4H3,(H,22,25)/t17-,21+/m1/s1.
What are the key properties of ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate?
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 135063083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).