1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

C13H23N3O4 — CID 140608873

IUPAC1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)C(=O)NCCOC)N1CCCC1C(N)=O
InChIInChI=1S/C13H23N3O4/c1-3-9(11(17)13(19)15-6-8-20-2)16-7-4-5-10(16)12(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10?/m0/s1
InChIKeyXHAULNYVRSJIPC-RGURZIINSA-N
MW285.34 g/mol
LogP-0.95
Rot. Bonds8

About 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 140608873) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID140608873
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)C(=O)NCCOC)N1CCCC1C(N)=O
InChIInChI=1S/C13H23N3O4/c1-3-9(11(17)13(19)15-6-8-20-2)16-7-4-5-10(16)12(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10?/m0/s1
InChIKeyXHAULNYVRSJIPC-RGURZIINSA-N
XLogP-0.95
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 64662468
N-[1,7-bis(2-methoxyethylamino)-1,2,6,7-tetraoxoheptan-3-yl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N'-(2-methoxyethyl)-7-[2-(2-methoxyethylamino)-2-oxoacetyl]-5,10-dioxoundecanediamide;2-[(2S)-2-carbamoylpyrrolidin-1-yl]pentanedioic acid;molecular hydrogen
CID 165071029
1-butan-2-ylpyrrolidine-2-carboxamide
CID 131201186
methyl 3-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 43537409
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 63760320
2-(2-carbamothioylpiperidin-1-yl)butanoic acid
CID 64662154
tert-butyl (2R)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537691
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047
1-[(2R)-1-[(2-amino-2-oxoethyl)amino]-3,3-dideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 156662818
1-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 178090497
1-(1-methoxybutan-2-yl)pyrrolidine-2-carboxylic acid
CID 65056161
1-(1-hydrazinyl-1-oxobutan-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 63577874

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 140608873) is 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)C(=O)NCCOC)N1CCCC1C(N)=O.
What is the InChIKey of 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is XHAULNYVRSJIPC-RGURZIINSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-9(11(17)13(19)15-6-8-20-2)16-7-4-5-10(16)12(14)18/h9-10H,3-8H2,1-2H3,(H2,14,18)(H,15,19)/t9-,10?/m0/s1.
What are the key properties of 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 285.34 g/mol, XLogP of -0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140608873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).