methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate

C14H17ClN2O3 — CID 61042064

IUPACmethyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-6-17(7-5-9)13(18)10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7,16H2,1H3
InChIKeySIWDUJRBPYBGEU-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.95
Rot. Bonds2

About methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate

methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 61042064) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID61042064
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-6-17(7-5-9)13(18)10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7,16H2,1H3
InChIKeySIWDUJRBPYBGEU-UHFFFAOYSA-N
XLogP1.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
methyl 1-(3-amino-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 171933184
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
methyl 1-(3-amino-5-fluoro-4-methylbenzoyl)piperidine-4-carboxylate
CID 61118032
methyl 1-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 55350196
(3-amino-4-chlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82696199
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
CID 102705142
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate (CID 61042064) is methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is SIWDUJRBPYBGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-6-17(7-5-9)13(18)10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7,16H2,1H3.
What are the key properties of methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate?
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 61042064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).