methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate

C17H24ClNO2 — CID 170197388

IUPACmethyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N(C)C[C@@H](C)Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H24ClNO2/c1-13(11-14-5-7-15(18)8-6-14)12-19(2)17(9-4-10-17)16(20)21-3/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1
InChIKeyUGPYFHMJPSCFMQ-ZDUSSCGKSA-N
MW309.84 g/mol
LogP3.55
Rot. Bonds6

About methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate

methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate (PubChem CID 170197388) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
PubChem CID170197388
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N(C)C[C@@H](C)Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H24ClNO2/c1-13(11-14-5-7-15(18)8-6-14)12-19(2)17(9-4-10-17)16(20)21-3/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1
InChIKeyUGPYFHMJPSCFMQ-ZDUSSCGKSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
4-(4-chlorophenyl)-N-methoxy-N,3-dimethylbutanamide
CID 158982975
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
1-[[4-(4-chlorophenyl)-3-methylbutanoyl]amino]cyclobutane-1-carboxylic acid
CID 120530949
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
1-(aminomethyl)-N-[1-(4-chlorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 81490077
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate (CID 170197388) is methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate is COC(=O)C1(N(C)C[C@@H](C)Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate?
The InChIKey is UGPYFHMJPSCFMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-13(11-14-5-7-15(18)8-6-14)12-19(2)17(9-4-10-17)16(20)21-3/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate?
methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 170197388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).