tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate

C12H19N5O3 — CID 81003736

IUPACtert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cn1cnnn1
InChIInChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)9-5-4-6-17(9)10(18)7-16-8-13-14-15-16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyLLCIYQAVIQMLPW-VIFPVBQESA-N
MW281.32 g/mol
LogP0.01
Rot. Bonds3

About tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 81003736) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID81003736
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Nametert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cn1cnnn1
InChIInChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)9-5-4-6-17(9)10(18)7-16-8-13-14-15-16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyLLCIYQAVIQMLPW-VIFPVBQESA-N
XLogP0.01
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410266
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 43421717
tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 81003523
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
CID 103209836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 81003736) is tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Cn1cnnn1.
What is the InChIKey of tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is LLCIYQAVIQMLPW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(2,3)20-11(19)9-5-4-6-17(9)10(18)7-16-8-13-14-15-16/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).