(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate

C16H19N2O4- — CID 6921371

IUPAC(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate
SMILESO=C(CC[C@@]1(C(=O)[O-])CCC(=O)NC1)NCc1ccccc1
InChIInChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)/p-1/t16-/m1/s1
InChIKeyKFUNZJUZXYJCRY-MRXNPFEDSA-M
MW303.34 g/mol
LogP-0.27
Rot. Bonds6

About (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate

(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate (PubChem CID 6921371) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate
PubChem CID6921371
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate
SMILESO=C(CC[C@@]1(C(=O)[O-])CCC(=O)NC1)NCc1ccccc1
InChIInChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)/p-1/t16-/m1/s1
InChIKeyKFUNZJUZXYJCRY-MRXNPFEDSA-M
XLogP-0.27
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
N-benzyl-3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanamide
CID 110677217
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91786804
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
N-benzyl-3-(2,4-dioxoimidazolidin-1-yl)propanamide;hydrate
CID 141332707
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-3-chloropropanamide
CID 10391
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708
N-benzyl-4,4-dimethylpentanamide
CID 59836653
N'-benzylbutanediamide
CID 4682951
3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91795378
N-benzyl-3-chloropropanamide;oxalic acid
CID 70111231

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate?
The IUPAC name of (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate (CID 6921371) is (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate?
The canonical SMILES for (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate is O=C(CC[C@@]1(C(=O)[O-])CCC(=O)NC1)NCc1ccccc1.
What is the InChIKey of (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate?
The InChIKey is KFUNZJUZXYJCRY-MRXNPFEDSA-M. The full InChI is InChI=1S/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)/p-1/t16-/m1/s1.
What are the key properties of (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate?
(3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate has a molecular weight of 303.34 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(benzylamino)-3-oxopropyl]-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 6921371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).