[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate

C24H34N4O4 — CID 91513499

IUPAC[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCCN(CC(=O)N2CCC[C@H]2CN2CCCC2)C1=O
InChIInChI=1S/C24H34N4O4/c29-22(28-15-6-10-20(28)17-26-12-4-5-13-26)18-27-14-7-11-21(23(27)30)32-24(31)25-16-19-8-2-1-3-9-19/h1-3,8-9,20-21H,4-7,10-18H2,(H,25,31)/t20-,21-/m0/s1
InChIKeyNFBMSLPKODYKJO-SFTDATJTSA-N
MW442.56 g/mol
LogP1.99
Rot. Bonds7

About [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate

[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate (PubChem CID 91513499) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate
PubChem CID91513499
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCCN(CC(=O)N2CCC[C@H]2CN2CCCC2)C1=O
InChIInChI=1S/C24H34N4O4/c29-22(28-15-6-10-20(28)17-26-12-4-5-13-26)18-27-14-7-11-21(23(27)30)32-24(31)25-16-19-8-2-1-3-9-19/h1-3,8-9,20-21H,4-7,10-18H2,(H,25,31)/t20-,21-/m0/s1
InChIKeyNFBMSLPKODYKJO-SFTDATJTSA-N
XLogP1.99
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3R)-1-[2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 71228540
2-phenylmethoxy-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94819194
N-benzyl-2-oxo-1-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyridine-3-carboxamide
CID 92635351
4-(4-methylphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
CID 59056804
[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15951067
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
2-(3-aminopropyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654539
3-(4-methoxyphenyl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
CID 59056899
3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
CID 20581039
2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92633667
2-(5-phenyltetrazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134813305
4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
CID 20581103

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate?
The IUPAC name of [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate (CID 91513499) is [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate.
What is the SMILES notation for [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate?
The canonical SMILES for [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@H]1CCCN(CC(=O)N2CCC[C@H]2CN2CCCC2)C1=O.
What is the InChIKey of [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate?
The InChIKey is NFBMSLPKODYKJO-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34N4O4/c29-22(28-15-6-10-20(28)17-26-12-4-5-13-26)18-27-14-7-11-21(23(27)30)32-24(31)25-16-19-8-2-1-3-9-19/h1-3,8-9,20-21H,4-7,10-18H2,(H,25,31)/t20-,21-/m0/s1.
What are the key properties of [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate?
[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate has a molecular weight of 442.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl] N-benzylcarbamate is sourced from PubChem (CID 91513499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).