tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate

C38H50N2O10 — CID 162166400

IUPACtert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N=Cc1ccccc1.COC(=O)C1CCCC1=O.COC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCC1=O
InChIInChI=1S/C19H25NO5.C12H15NO2.C7H10O3/c1-18(2,3)25-17(23)20-15(13-9-6-5-7-10-13)19(16(22)24-4)12-8-11-14(19)21;1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;1-10-7(9)5-3-2-4-6(5)8/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,20,23);4-9H,1-3H3;5H,2-4H2,1H3/t15-,19-;;/m1../s1
InChIKeyZNEOSCWQRSORNH-LEVQAPRMSA-N
MW694.82 g/mol
LogP6.73
Rot. Bonds6

About tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate

tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate (PubChem CID 162166400) has the molecular formula C38H50N2O10 and a molecular weight of 694.82 g/mol. Its IUPAC name is tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
PubChem CID162166400
Molecular FormulaC38H50N2O10
Molecular Weight694.82 g/mol
Exact Mass694.35
IUPAC Nametert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N=Cc1ccccc1.COC(=O)C1CCCC1=O.COC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCC1=O
InChIInChI=1S/C19H25NO5.C12H15NO2.C7H10O3/c1-18(2,3)25-17(23)20-15(13-9-6-5-7-10-13)19(16(22)24-4)12-8-11-14(19)21;1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;1-10-7(9)5-3-2-4-6(5)8/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,20,23);4-9H,1-3H3;5H,2-4H2,1H3/t15-,19-;;/m1../s1
InChIKeyZNEOSCWQRSORNH-LEVQAPRMSA-N
XLogP6.73
TPSA163.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
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
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
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 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 89384809
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
CID 143398451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate?
The IUPAC name of 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) is tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)N=Cc1ccccc1.COC(=O)C1CCCC1=O.COC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)CCCC1=O.
What is the InChIKey of tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate?
The InChIKey is ZNEOSCWQRSORNH-LEVQAPRMSA-N. The full InChI is InChI=1S/C19H25NO5.C12H15NO2.C7H10O3/c1-18(2,3)25-17(23)20-15(13-9-6-5-7-10-13)19(16(22)24-4)12-8-11-14(19)21;1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;1-10-7(9)5-3-2-4-6(5)8/h5-7,9-10,15H,8,11-12H2,1-4H3,(H,20,23);4-9H,1-3H3;5H,2-4H2,1H3/t15-,19-;;/m1../s1.
What are the key properties of tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate?
tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate has a molecular weight of 694.82 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 162166400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).