methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate

C20H22N2O4 — CID 119070407

IUPACmethyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3CCNC[C@H]3O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)16-4-2-3-15(11-16)13-5-7-14(8-6-13)19(24)22-17-9-10-21-12-18(17)23/h2-8,11,17-18,21,23H,9-10,12H2,1H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyVVSWFWCSTOCBCM-QZTJIDSGSA-N
MW354.41 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate

methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate (PubChem CID 119070407) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate
PubChem CID119070407
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3CCNC[C@H]3O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)16-4-2-3-15(11-16)13-5-7-14(8-6-13)19(24)22-17-9-10-21-12-18(17)23/h2-8,11,17-18,21,23H,9-10,12H2,1H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyVVSWFWCSTOCBCM-QZTJIDSGSA-N
XLogP1.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethoxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
CID 121498106
N-[(3R,4S)-3-hydroxypiperidin-4-yl]benzamide
CID 15096814
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(1-methylindazol-5-yl)benzamide;hydrochloride
CID 154906145
N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(4-methylsulfonylphenyl)benzamide;hydrochloride
CID 154906975
5-[3-(diethylcarbamoyl)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]naphthalene-2-carboxamide
CID 172661154
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
CID 174397755
5-[3-(diethylcarbamoyl)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]naphthalene-2-carboxamide;hydrochloride
CID 172912613
N-(4-hydroxyazepan-3-yl)-4-methoxybenzamide
CID 74505343
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
N-(4-methylpiperidin-3-yl)benzamide
CID 63326220
4-iodo-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557720
4-phenoxy-N-[(3R,4R)-4-(4-phenylphenyl)piperidin-3-yl]benzamide
CID 25115052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate (CID 119070407) is methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3CCNC[C@H]3O)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate?
The InChIKey is VVSWFWCSTOCBCM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-20(25)16-4-2-3-15(11-16)13-5-7-14(8-6-13)19(24)22-17-9-10-21-12-18(17)23/h2-8,11,17-18,21,23H,9-10,12H2,1H3,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate?
methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 119070407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).