1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one

C21H30N2O5 — CID 155496022

IUPAC1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cccc(N3CCCC3=O)c2)CC[C@H]1O
InChIInChI=1S/C21H30N2O5/c1-28-12-4-9-21(15-24)14-22(11-8-18(21)25)20(27)16-5-2-6-17(13-16)23-10-3-7-19(23)26/h2,5-6,13,18,24-25H,3-4,7-12,14-15H2,1H3/t18-,21+/m1/s1
InChIKeyBWJJXPQPRVDPAK-NQIIRXRSSA-N
MW390.48 g/mol
LogP1.43
Rot. Bonds7

About 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 155496022) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID155496022
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cccc(N3CCCC3=O)c2)CC[C@H]1O
InChIInChI=1S/C21H30N2O5/c1-28-12-4-9-21(15-24)14-22(11-8-18(21)25)20(27)16-5-2-6-17(13-16)23-10-3-7-19(23)26/h2,5-6,13,18,24-25H,3-4,7-12,14-15H2,1H3/t18-,21+/m1/s1
InChIKeyBWJJXPQPRVDPAK-NQIIRXRSSA-N
XLogP1.43
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155503436
1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155496901
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 167959146
1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 97130043
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
(3R,4S)-4-hydroxy-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 162636899
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 155496022) is 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one is COCCC[C@@]1(CO)CN(C(=O)c2cccc(N3CCCC3=O)c2)CC[C@H]1O.
What is the InChIKey of 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is BWJJXPQPRVDPAK-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-28-12-4-9-21(15-24)14-22(11-8-18(21)25)20(27)16-5-2-6-17(13-16)23-10-3-7-19(23)26/h2,5-6,13,18,24-25H,3-4,7-12,14-15H2,1H3/t18-,21+/m1/s1.
What are the key properties of 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 390.48 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155496022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).