prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate

C18H20INO4 — CID 87810858

IUPACprop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)C1(C(=O)CI)CCCC1=O
InChIInChI=1S/C18H20INO4/c1-2-11-24-17(23)20-16(13-7-4-3-5-8-13)18(15(22)12-19)10-6-9-14(18)21/h2-5,7-8,16H,1,6,9-12H2,(H,20,23)/t16-,18?/m0/s1
InChIKeyBVARSCVHTIEZTI-ATNAJCNCSA-N
MW441.27 g/mol
LogP3.38
Rot. Bonds7

About prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate

prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate (PubChem CID 87810858) has the molecular formula C18H20INO4 and a molecular weight of 441.27 g/mol. Its IUPAC name is prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
PubChem CID87810858
Molecular FormulaC18H20INO4
Molecular Weight441.27 g/mol
Exact Mass441.04
IUPAC Nameprop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)C1(C(=O)CI)CCCC1=O
InChIInChI=1S/C18H20INO4/c1-2-11-24-17(23)20-16(13-7-4-3-5-8-13)18(15(22)12-19)10-6-9-14(18)21/h2-5,7-8,16H,1,6,9-12H2,(H,20,23)/t16-,18?/m0/s1
InChIKeyBVARSCVHTIEZTI-ATNAJCNCSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
CID 135048027
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate?
The IUPAC name of prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate (CID 87810858) is prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate is C=CCOC(=O)N[C@@H](c1ccccc1)C1(C(=O)CI)CCCC1=O.
What is the InChIKey of prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate?
The InChIKey is BVARSCVHTIEZTI-ATNAJCNCSA-N. The full InChI is InChI=1S/C18H20INO4/c1-2-11-24-17(23)20-16(13-7-4-3-5-8-13)18(15(22)12-19)10-6-9-14(18)21/h2-5,7-8,16H,1,6,9-12H2,(H,20,23)/t16-,18?/m0/s1.
What are the key properties of prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate?
prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate has a molecular weight of 441.27 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(S)-[1-(2-iodoacetyl)-2-oxocyclopentyl]-phenylmethyl]carbamate is sourced from PubChem (CID 87810858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).