tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

C12H20N6O3 — CID 122580563

IUPACtert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-5-8(18)10(19)13-7-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,19)(H,14,15,16,17)/t8-/m0/s1
InChIKeyAKURHVBYWMDJOY-QMMMGPOBSA-N
MW296.33 g/mol
LogP0.22
Rot. Bonds3

About tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 122580563) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID122580563
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-5-8(18)10(19)13-7-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,19)(H,14,15,16,17)/t8-/m0/s1
InChIKeyAKURHVBYWMDJOY-QMMMGPOBSA-N
XLogP0.22
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
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CID 51095422
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
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CID 173484458
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (CID 122580563) is tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is AKURHVBYWMDJOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-5-8(18)10(19)13-7-9-14-16-17-15-9/h8H,4-7H2,1-3H3,(H,13,19)(H,14,15,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122580563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).