(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

C11H17ClN2O4 — CID 142170933

IUPAC(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C#N)[C@H]1C(=O)O.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-11(2,3)17-10(16)13-5-4-7(6-12)8(13)9(14)15;/h7-8H,4-5H2,1-3H3,(H,14,15);1H/t7-,8-;/m0./s1
InChIKeyZXYUQDPWKFSBNV-WSZWBAFRSA-N
MW276.72 g/mol
LogP1.64
Rot. Bonds1

About (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 142170933) has the molecular formula C11H17ClN2O4 and a molecular weight of 276.72 g/mol. Its IUPAC name is (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID142170933
Molecular FormulaC11H17ClN2O4
Molecular Weight276.72 g/mol
Exact Mass276.09
IUPAC Name(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C#N)[C@H]1C(=O)O.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-11(2,3)17-10(16)13-5-4-7(6-12)8(13)9(14)15;/h7-8H,4-5H2,1-3H3,(H,14,15);1H/t7-,8-;/m0./s1
InChIKeyZXYUQDPWKFSBNV-WSZWBAFRSA-N
XLogP1.64
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 142170933) is (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CC[C@@H](C#N)[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ZXYUQDPWKFSBNV-WSZWBAFRSA-N. The full InChI is InChI=1S/C11H16N2O4.ClH/c1-11(2,3)17-10(16)13-5-4-7(6-12)8(13)9(14)15;/h7-8H,4-5H2,1-3H3,(H,14,15);1H/t7-,8-;/m0./s1.
What are the key properties of (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 276.72 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 142170933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).