[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate

C18H23NO4 — CID 11088413

IUPAC[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate
SMILESC=C1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-12-10-14(19-17(21)23-18(2,3)4)11-15(12)22-16(20)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyHPFXFCLZKXPHJQ-HUUCEWRRSA-N
MW317.38 g/mol
LogP3.46
Rot. Bonds3

About [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate

[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate (PubChem CID 11088413) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate
PubChem CID11088413
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate
SMILESC=C1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-12-10-14(19-17(21)23-18(2,3)4)11-15(12)22-16(20)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyHPFXFCLZKXPHJQ-HUUCEWRRSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate 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

3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
CID 123503657
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
CID 162139404
CID 162139404
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate?
The IUPAC name of [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate (CID 11088413) is [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate?
The canonical SMILES for [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate is C=C1C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate?
The InChIKey is HPFXFCLZKXPHJQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-10-14(19-17(21)23-18(2,3)4)11-15(12)22-16(20)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3,(H,19,21)/t14-,15-/m1/s1.
What are the key properties of [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate?
[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate has a molecular weight of 317.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate is sourced from PubChem (CID 11088413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).