N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide

C14H15ClN6O3 — CID 86567806

IUPACN-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)n2nnn(-c3ccc(Cl)cc3)c2=O)C1
InChIInChI=1S/C14H15ClN6O3/c1-9(22)16-11-6-7-19(8-11)13(23)21-14(24)20(17-18-21)12-4-2-10(15)3-5-12/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m0/s1
InChIKeyLGJLPDODVRPJHO-NSHDSACASA-N
MW350.77 g/mol
LogP0.26
Rot. Bonds2

About N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 86567806) has the molecular formula C14H15ClN6O3 and a molecular weight of 350.77 g/mol. Its IUPAC name is N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID86567806
Molecular FormulaC14H15ClN6O3
Molecular Weight350.77 g/mol
Exact Mass350.09
IUPAC NameN-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)n2nnn(-c3ccc(Cl)cc3)c2=O)C1
InChIInChI=1S/C14H15ClN6O3/c1-9(22)16-11-6-7-19(8-11)13(23)21-14(24)20(17-18-21)12-4-2-10(15)3-5-12/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m0/s1
InChIKeyLGJLPDODVRPJHO-NSHDSACASA-N
XLogP0.26
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide (CID 86567806) is N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)n2nnn(-c3ccc(Cl)cc3)c2=O)C1.
What is the InChIKey of N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is LGJLPDODVRPJHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClN6O3/c1-9(22)16-11-6-7-19(8-11)13(23)21-14(24)20(17-18-21)12-4-2-10(15)3-5-12/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 350.77 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-(4-chlorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 86567806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).