(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 64677366

IUPAC(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O4/c14-13(4-2-1-3-5-13)7-11(17)15-8-9(16)6-10(15)12(18)19/h9-10,16H,1-8,14H2,(H,18,19)/t9?,10-/m0/s1
InChIKeyXHPHNTAWTXCFIZ-AXDSSHIGSA-N
MW270.33 g/mol
LogP0.08
Rot. Bonds3

About (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64677366) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64677366
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O4/c14-13(4-2-1-3-5-13)7-11(17)15-8-9(16)6-10(15)12(18)19/h9-10,16H,1-8,14H2,(H,18,19)/t9?,10-/m0/s1
InChIKeyXHPHNTAWTXCFIZ-AXDSSHIGSA-N
XLogP0.08
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[2-(1-aminocyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000054
(2S,4R)-4-hydroxy-1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylic acid
CID 65242000
1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 81172474
(2S)-1-[2-[1-(aminomethyl)cyclobutyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 81171783
(2S,4R)-1-(1-aminocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844209
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713322
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
4-hydroxy-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 106826144
(2R)-1-[2-(1-aminocyclohexyl)acetyl]pyrrolidine-2-carboxylic acid
CID 64677043
(2S)-1-[1-(aminomethyl)cycloheptanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115443975
(2S,4S)-1-[1-(aminomethyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115437924

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64677366) is (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is NC1(CC(=O)N2CC(O)C[C@H]2C(=O)O)CCCCC1.
What is the InChIKey of (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XHPHNTAWTXCFIZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22N2O4/c14-13(4-2-1-3-5-13)7-11(17)15-8-9(16)6-10(15)12(18)19/h9-10,16H,1-8,14H2,(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-aminocyclohexyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64677366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).