(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid

C10H17NO3 — CID 10535993

IUPAC(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)6-9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyVBVLZADPBRUAGF-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.11
Rot. Bonds3

About (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 10535993) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID10535993
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)6-9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyVBVLZADPBRUAGF-QMMMGPOBSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681
3-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110285986
(2S)-1-[3-(ethylamino)butanoyl]piperidine-2-carboxylic acid
CID 66263250
(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid
CID 70571358
(2R)-1-[3-(cyclohexanecarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371105
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid (CID 10535993) is (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid is CC(C)CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VBVLZADPBRUAGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)6-9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10535993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).