methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride

C20H23ClN2O4 — CID 171710620

IUPACmethyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C(=O)N[C@]1(c2ccccc2)CCNC[C@H]1O.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-20(11-12-21-13-17(20)23)14-7-3-2-4-8-14;/h2-10,17,21,23H,11-13H2,1H3,(H,22,24);1H/t17-,20+;/m1./s1
InChIKeySNGRJNSIJTUYQP-XLCHORMMSA-N
MW390.87 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride

methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride (PubChem CID 171710620) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride
PubChem CID171710620
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C(=O)N[C@]1(c2ccccc2)CCNC[C@H]1O.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-20(11-12-21-13-17(20)23)14-7-3-2-4-8-14;/h2-10,17,21,23H,11-13H2,1H3,(H,22,24);1H/t17-,20+;/m1./s1
InChIKeySNGRJNSIJTUYQP-XLCHORMMSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride (CID 171710620) is methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride is COC(=O)c1ccccc1C(=O)N[C@]1(c2ccccc2)CCNC[C@H]1O.Cl.
What is the InChIKey of methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride?
The InChIKey is SNGRJNSIJTUYQP-XLCHORMMSA-N. The full InChI is InChI=1S/C20H22N2O4.ClH/c1-26-19(25)16-10-6-5-9-15(16)18(24)22-20(11-12-21-13-17(20)23)14-7-3-2-4-8-14;/h2-10,17,21,23H,11-13H2,1H3,(H,22,24);1H/t17-,20+;/m1./s1.
What are the key properties of methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride?
methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 171710620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).