(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H19N3O5 — CID 64712230

IUPAC(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CC(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCC1=O
InChIInChI=1S/C12H19N3O5/c1-14-5-7(2-3-10(14)17)13-12(20)15-6-8(16)4-9(15)11(18)19/h7-9,16H,2-6H2,1H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyVCMKLPBNIAPVHE-NPPUSCPJSA-N
MW285.30 g/mol
LogP-1.16
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64712230) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64712230
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CC(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCC1=O
InChIInChI=1S/C12H19N3O5/c1-14-5-7(2-3-10(14)17)13-12(20)15-6-8(16)4-9(15)11(18)19/h7-9,16H,2-6H2,1H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyVCMKLPBNIAPVHE-NPPUSCPJSA-N
XLogP-1.16
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64667644
(2S)-1-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61187010
4-hydroxy-1-[(1-methylpiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61222918
(2S)-4-hydroxy-1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 106257927
(2S,4R)-1-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841825
1-[(3,3-dimethylcyclopentyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 113364557
(2R,4R)-4-hydroxy-1-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79014069
(2R,4R)-1-[(1-cyclopropylpyrrolidin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000138
(2S,4R)-4-hydroxy-1-[(3-methylsulfanylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114124049
(2S,4S)-4-hydroxy-1-[(1-propylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713575
1-[(1-ethylpiperidin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61478315
(2S,4R)-4-hydroxy-1-[(2-methylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63844255

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 64712230) is (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid is CN1CC(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCC1=O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VCMKLPBNIAPVHE-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-14-5-7(2-3-10(14)17)13-12(20)15-6-8(16)4-9(15)11(18)19/h7-9,16H,2-6H2,1H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).