benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine

C32H40N2O3 — CID 142821287

IUPACbenzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine
SMILESCC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.CC[C@@H](C)Cc1ccncc1
InChIInChI=1S/C22H25NO3.C10H15N/c1-18(24)16-22(20-10-6-3-7-11-20)12-14-23(15-13-22)21(25)26-17-19-8-4-2-5-9-19;1-3-9(2)8-10-4-6-11-7-5-10/h2-11H,12-17H2,1H3;4-7,9H,3,8H2,1-2H3/t;9-/m.1/s1
InChIKeyLAHANMUSBLFLIK-YYVQYPFISA-N
MW500.68 g/mol
LogP7.01
Rot. Bonds8

About benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine

benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine (PubChem CID 142821287) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine.

Molecular Properties

Compound Namebenzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine
PubChem CID142821287
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Namebenzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine
SMILESCC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.CC[C@@H](C)Cc1ccncc1
InChIInChI=1S/C22H25NO3.C10H15N/c1-18(24)16-22(20-10-6-3-7-11-20)12-14-23(15-13-22)21(25)26-17-19-8-4-2-5-9-19;1-3-9(2)8-10-4-6-11-7-5-10/h2-11H,12-17H2,1H3;4-7,9H,3,8H2,1-2H3/t;9-/m.1/s1
InChIKeyLAHANMUSBLFLIK-YYVQYPFISA-N
XLogP7.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600702

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine?
The IUPAC name of benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine (CID 142821287) is benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine.
What is the SMILES notation for benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine?
The canonical SMILES for benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine is CC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.CC[C@@H](C)Cc1ccncc1.
What is the InChIKey of benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine?
The InChIKey is LAHANMUSBLFLIK-YYVQYPFISA-N. The full InChI is InChI=1S/C22H25NO3.C10H15N/c1-18(24)16-22(20-10-6-3-7-11-20)12-14-23(15-13-22)21(25)26-17-19-8-4-2-5-9-19;1-3-9(2)8-10-4-6-11-7-5-10/h2-11H,12-17H2,1H3;4-7,9H,3,8H2,1-2H3/t;9-/m.1/s1.
What are the key properties of benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine?
benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine has a molecular weight of 500.68 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-[(2R)-2-methylbutyl]pyridine is sourced from PubChem (CID 142821287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).