benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

C14H17N5O2 — CID 24777003

IUPACbenzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESC[C@@]1(c2nn[nH]n2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17N5O2/c1-14(12-15-17-18-16-12)8-5-9-19(14)13(20)21-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16,17,18)/t14-/m0/s1
InChIKeyKGAFMELTDCBRTH-AWEZNQCLSA-N
MW287.32 g/mol
LogP1.85
Rot. Bonds3

About benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 24777003) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID24777003
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Namebenzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESC[C@@]1(c2nn[nH]n2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17N5O2/c1-14(12-15-17-18-16-12)8-5-9-19(14)13(20)21-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16,17,18)/t14-/m0/s1
InChIKeyKGAFMELTDCBRTH-AWEZNQCLSA-N
XLogP1.85
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 66620506
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
CID 170323440
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (CID 24777003) is benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is C[C@@]1(c2nn[nH]n2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is KGAFMELTDCBRTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-14(12-15-17-18-16-12)8-5-9-19(14)13(20)21-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16,17,18)/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 24777003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).