(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide

C14H17ClN6O — CID 90881973

IUPAC(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CCN(Cc2cc(Cl)ccc2-n2cnnn2)[C@@H]1C(N)=O
InChIInChI=1S/C14H17ClN6O/c1-9-4-5-20(13(9)14(16)22)7-10-6-11(15)2-3-12(10)21-8-17-18-19-21/h2-3,6,8-9,13H,4-5,7H2,1H3,(H2,16,22)/t9-,13+/m1/s1
InChIKeySCKWPBCHZKORIA-RNCFNFMXSA-N
MW320.78 g/mol
LogP1.01
Rot. Bonds4

About (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide

(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 90881973) has the molecular formula C14H17ClN6O and a molecular weight of 320.78 g/mol. Its IUPAC name is (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
PubChem CID90881973
Molecular FormulaC14H17ClN6O
Molecular Weight320.78 g/mol
Exact Mass320.12
IUPAC Name(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1CCN(Cc2cc(Cl)ccc2-n2cnnn2)[C@@H]1C(N)=O
InChIInChI=1S/C14H17ClN6O/c1-9-4-5-20(13(9)14(16)22)7-10-6-11(15)2-3-12(10)21-8-17-18-19-21/h2-3,6,8-9,13H,4-5,7H2,1H3,(H2,16,22)/t9-,13+/m1/s1
InChIKeySCKWPBCHZKORIA-RNCFNFMXSA-N
XLogP1.01
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
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(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
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(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
CID 91075168
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide (CID 90881973) is (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide is C[C@@H]1CCN(Cc2cc(Cl)ccc2-n2cnnn2)[C@@H]1C(N)=O.
What is the InChIKey of (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is SCKWPBCHZKORIA-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H17ClN6O/c1-9-4-5-20(13(9)14(16)22)7-10-6-11(15)2-3-12(10)21-8-17-18-19-21/h2-3,6,8-9,13H,4-5,7H2,1H3,(H2,16,22)/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide?
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).