methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C16H22ClN3O3 — CID 96574812

IUPACmethyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3O3/c1-12(18-16(22)23-2)15(21)20-8-6-19(7-9-20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyFQRDDPTYOGZLKH-LBPRGKRZSA-N
MW339.82 g/mol
LogP1.73
Rot. Bonds4

About methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 96574812) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID96574812
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Namemethyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3O3/c1-12(18-16(22)23-2)15(21)20-8-6-19(7-9-20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyFQRDDPTYOGZLKH-LBPRGKRZSA-N
XLogP1.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 9183309
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657
(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
CID 7928563
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 96574812) is methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is FQRDDPTYOGZLKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-12(18-16(22)23-2)15(21)20-8-6-19(7-9-20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,22)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 339.82 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 96574812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).