(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide

C17H25N3O2 — CID 97110470

IUPAC(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)NCCCc2ccncc2)CC1=O
InChIInChI=1S/C17H25N3O2/c1-17(2,3)20-12-14(11-15(20)21)16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyMZGPPFXPZQQPPT-AWEZNQCLSA-N
MW303.41 g/mol
LogP1.78
Rot. Bonds5

About (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide

(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide (PubChem CID 97110470) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
PubChem CID97110470
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)NCCCc2ccncc2)CC1=O
InChIInChI=1S/C17H25N3O2/c1-17(2,3)20-12-14(11-15(20)21)16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyMZGPPFXPZQQPPT-AWEZNQCLSA-N
XLogP1.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651
(3R)-1-tert-butyl-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97139756
1-tert-butyl-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18885871
1-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70736946
(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
(3R)-1-cyclopentyl-5-oxo-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 97124433
1-tert-butyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70778524
1-tert-butyl-N-[2-(4-fluorophenyl)sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 46978089
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide (CID 97110470) is (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide is CC(C)(C)N1C[C@@H](C(=O)NCCCc2ccncc2)CC1=O.
What is the InChIKey of (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is MZGPPFXPZQQPPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)20-12-14(11-15(20)21)16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97110470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).