methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate

C14H16N6O3 — CID 95777987

IUPACmethyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C14H16N6O3/c1-23-14(22)19-7-6-11(8-19)16-13(21)10-2-4-12(5-3-10)20-9-15-17-18-20/h2-5,9,11H,6-8H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyKHRWAXWGSPOVAT-NSHDSACASA-N
MW316.32 g/mol
LogP0.23
Rot. Bonds3

About methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate

methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 95777987) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID95777987
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Namemethyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C14H16N6O3/c1-23-14(22)19-7-6-11(8-19)16-13(21)10-2-4-12(5-3-10)20-9-15-17-18-20/h2-5,9,11H,6-8H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyKHRWAXWGSPOVAT-NSHDSACASA-N
XLogP0.23
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylcyclopentyl)-4-(tetrazol-1-yl)benzamide
CID 114550130
N-piperidin-4-yl-4-(tetrazol-1-yl)benzamide
CID 43603117
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(tetrazol-1-yl)benzamide
CID 119457998
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
N-(2,2,6,6-tetramethylpiperidin-4-yl)-4-(tetrazol-1-yl)benzamide
CID 580173
3-[[2-chloro-4-(tetrazol-1-yl)benzoyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 154803232
methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 96565875
tert-butyl 4-[4-(tetrazol-1-yl)anilino]piperidine-1-carboxylate
CID 18539221
N-[2-[(dimethylamino)methyl]cyclohexyl]-4-(tetrazol-1-yl)benzamide
CID 110279154
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 95777987) is methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KHRWAXWGSPOVAT-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N6O3/c1-23-14(22)19-7-6-11(8-19)16-13(21)10-2-4-12(5-3-10)20-9-15-17-18-20/h2-5,9,11H,6-8H2,1H3,(H,16,21)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95777987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).