methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate

C12H19N3O3 — CID 140904806

IUPACmethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)CN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)10(14)11(16)15-6-8(5-13)4-9(15)12(17)18-3/h7-10H,4,6,14H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyALTMYECLFCPHBJ-GUBZILKMSA-N
MW253.30 g/mol
LogP-0.12
Rot. Bonds3

About methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate (PubChem CID 140904806) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate
PubChem CID140904806
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)CN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)10(14)11(16)15-6-8(5-13)4-9(15)12(17)18-3/h7-10H,4,6,14H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyALTMYECLFCPHBJ-GUBZILKMSA-N
XLogP-0.12
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidine-3-carbonitrile
CID 164650433
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
CID 56593241
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60952757
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
methyl 4-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylate
CID 113422292

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate (CID 140904806) is methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C#N)CN1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate?
The InChIKey is ALTMYECLFCPHBJ-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)10(14)11(16)15-6-8(5-13)4-9(15)12(17)18-3/h7-10H,4,6,14H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate is sourced from PubChem (CID 140904806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).