methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate

C12H18ClNO4 — CID 146177845

IUPACmethyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](Cl)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18ClNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyZCPYABOBQVKAIX-IUCAKERBSA-N
MW275.73 g/mol
LogP1.99
Rot. Bonds2

About methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate

methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (PubChem CID 146177845) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
PubChem CID146177845
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Namemethyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](Cl)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18ClNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyZCPYABOBQVKAIX-IUCAKERBSA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate 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

tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304559
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
ethyl (3S,4S,5S)-3-azido-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 102472694

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (CID 146177845) is methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is COC(=O)C1=C[C@H](Cl)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The InChIKey is ZCPYABOBQVKAIX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18ClNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1.
What are the key properties of methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate has a molecular weight of 275.73 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is sourced from PubChem (CID 146177845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).