(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide

C16H26N2O4 — CID 143354832

IUPAC(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
SMILESCCC(C)CC(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)C(C)=O
InChIInChI=1S/C16H26N2O4/c1-5-10(2)9-13(15(21)11(3)19)17-16(22)14-7-6-8-18(14)12(4)20/h10,13-14H,5-9H2,1-4H3,(H,17,22)/t10?,13?,14-/m0/s1
InChIKeyJCARAOZNEAAFGW-DBRPNBKGSA-N
MW310.39 g/mol
LogP1.08
Rot. Bonds7

About (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 143354832) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
PubChem CID143354832
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
SMILESCCC(C)CC(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)C(C)=O
InChIInChI=1S/C16H26N2O4/c1-5-10(2)9-13(15(21)11(3)19)17-16(22)14-7-6-8-18(14)12(4)20/h10,13-14H,5-9H2,1-4H3,(H,17,22)/t10?,13?,14-/m0/s1
InChIKeyJCARAOZNEAAFGW-DBRPNBKGSA-N
XLogP1.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
propan-2-yl 2-[[1-[2-[(1-amino-5-methyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143315023
1-acetyl-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120653066
1-acetyl-N-(1-amino-2,3-dimethylbutan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119605429
(2S)-1-[(3S)-3-amino-4,4-dimethylpent-1-en-2-yl]-N-(1-cyclopropyl-3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
CID 143101846
acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
CID 143354020
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid
CID 102324392
1-acetyl-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119504515
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 143358313
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide (CID 143354832) is (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide is CCC(C)CC(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)C(C)=O.
What is the InChIKey of (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is JCARAOZNEAAFGW-DBRPNBKGSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-5-10(2)9-13(15(21)11(3)19)17-16(22)14-7-6-8-18(14)12(4)20/h10,13-14H,5-9H2,1-4H3,(H,17,22)/t10?,13?,14-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 310.39 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143354832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).