methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

C19H23NO5 — CID 89384809

IUPACmethyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C19H23NO5/c1-4-11-25-18(23)20-16(14-8-5-7-13(2)12-14)19(17(22)24-3)10-6-9-15(19)21/h4-5,7-8,12,16H,1,6,9-11H2,2-3H3,(H,20,23)/t16-,19-/m0/s1
InChIKeyWXVYXVNFFRMQKQ-LPHOPBHVSA-N
MW345.40 g/mol
LogP2.86
Rot. Bonds6

About methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate

methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 89384809) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID89384809
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namemethyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(=O)OC)CCCC1=O
InChIInChI=1S/C19H23NO5/c1-4-11-25-18(23)20-16(14-8-5-7-13(2)12-14)19(17(22)24-3)10-6-9-15(19)21/h4-5,7-8,12,16H,1,6,9-11H2,2-3H3,(H,20,23)/t16-,19-/m0/s1
InChIKeyWXVYXVNFFRMQKQ-LPHOPBHVSA-N
XLogP2.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 87810858
prop-2-enyl N-[(1S,2R)-2-amino-1,2-bis(3-methylphenyl)ethyl]carbamate
CID 102140208
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
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191
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
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate (CID 89384809) is methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is C=CCOC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is WXVYXVNFFRMQKQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-11-25-18(23)20-16(14-8-5-7-13(2)12-14)19(17(22)24-3)10-6-9-15(19)21/h4-5,7-8,12,16H,1,6,9-11H2,2-3H3,(H,20,23)/t16-,19-/m0/s1.
What are the key properties of methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate?
methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(S)-(3-methylphenyl)-(prop-2-enoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 89384809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).