methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate

C16H22N2O3 — CID 97350843

IUPACmethyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCN(C)[C@H]2C)cc1
InChIInChI=1S/C16H22N2O3/c1-11-14(5-4-10-18(11)2)17-15(19)12-6-8-13(9-7-12)16(20)21-3/h6-9,11,14H,4-5,10H2,1-3H3,(H,17,19)/t11-,14+/m0/s1
InChIKeyBOQPVRDYAIEFLT-SMDDNHRTSA-N
MW290.36 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate

methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate (PubChem CID 97350843) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
PubChem CID97350843
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCN(C)[C@H]2C)cc1
InChIInChI=1S/C16H22N2O3/c1-11-14(5-4-10-18(11)2)17-15(19)12-6-8-13(9-7-12)16(20)21-3/h6-9,11,14H,4-5,10H2,1-3H3,(H,17,19)/t11-,14+/m0/s1
InChIKeyBOQPVRDYAIEFLT-SMDDNHRTSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(1,2-dimethylpiperidin-3-yl)carbamate
CID 126988217
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
(1,2-dimethylpiperidin-3-yl)urea
CID 127013120
methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
CID 51896508
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
CID 11919878
4-fluoro-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 2098476
4-bromo-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 1234533
4-bromo-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1234531

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate (CID 97350843) is methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@@H]2CCCN(C)[C@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate?
The InChIKey is BOQPVRDYAIEFLT-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-14(5-4-10-18(11)2)17-15(19)12-6-8-13(9-7-12)16(20)21-3/h6-9,11,14H,4-5,10H2,1-3H3,(H,17,19)/t11-,14+/m0/s1.
What are the key properties of methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate?
methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 97350843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).