(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H20N2O4 — CID 64713957

IUPAC(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C13H20N2O4/c16-9-5-11(12(17)18)15(6-9)13(19)14-10-4-7-1-2-8(10)3-7/h7-11,16H,1-6H2,(H,14,19)(H,17,18)/t7?,8?,9-,10?,11-/m0/s1
InChIKeyGENCEACELVPRTP-AYMKAMLMSA-N
MW268.31 g/mol
LogP0.40
Rot. Bonds2

About (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713957) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713957
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C13H20N2O4/c16-9-5-11(12(17)18)15(6-9)13(19)14-10-4-7-1-2-8(10)3-7/h7-11,16H,1-6H2,(H,14,19)(H,17,18)/t7?,8?,9-,10?,11-/m0/s1
InChIKeyGENCEACELVPRTP-AYMKAMLMSA-N
XLogP0.40
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2-methylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63844255
(2S)-1-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61187010
(2S)-4-hydroxy-1-[(2-hydroxycyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62358912
(2R,4R)-4-hydroxy-1-[(2-methylcycloheptyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79013678
(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 80719933
(2R,4R)-1-[(2,3-dimethylcyclohexyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000169
(2S,4S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714969
1-[(2,3-dimethylcyclopentyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64922451
(2S)-4-hydroxy-1-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114241207
(2S,4R)-1-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841825
(2R,4R)-4-hydroxy-1-[(2-methoxycyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78999621
(2S,4R)-4-hydroxy-1-(oxan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63843068

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713957) is (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)NC1CC2CCC1C2.
What is the InChIKey of (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GENCEACELVPRTP-AYMKAMLMSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-9-5-11(12(17)18)15(6-9)13(19)14-10-4-7-1-2-8(10)3-7/h7-11,16H,1-6H2,(H,14,19)(H,17,18)/t7?,8?,9-,10?,11-/m0/s1.
What are the key properties of (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).