(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide

C12H20N6O2 — CID 126439441

IUPAC(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCCc2nn[nH]n2)C1(C)C
InChIInChI=1S/C12H20N6O2/c1-12(2)8(7-10(19)18(12)3)11(20)13-6-4-5-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,20)(H,14,15,16,17)/t8-/m1/s1
InChIKeyJLIXDYDPCKDQDH-MRVPVSSYSA-N
MW280.33 g/mol
LogP-0.49
Rot. Bonds5

About (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide

(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 126439441) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID126439441
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCCc2nn[nH]n2)C1(C)C
InChIInChI=1S/C12H20N6O2/c1-12(2)8(7-10(19)18(12)3)11(20)13-6-4-5-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,20)(H,14,15,16,17)/t8-/m1/s1
InChIKeyJLIXDYDPCKDQDH-MRVPVSSYSA-N
XLogP-0.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide (CID 126439441) is (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)NCCCc2nn[nH]n2)C1(C)C.
What is the InChIKey of (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is JLIXDYDPCKDQDH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-12(2)8(7-10(19)18(12)3)11(20)13-6-4-5-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,20)(H,14,15,16,17)/t8-/m1/s1.
What are the key properties of (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide?
(3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 280.33 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,2,2-trimethyl-5-oxo-N-[3-(2H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126439441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).