(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H18N2O5 — CID 80719933

IUPAC(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H18N2O5/c15-6-3-9(11(16)17)14(5-6)12(18)13-8-4-7-1-2-10(8)19-7/h6-10,15H,1-5H2,(H,13,18)(H,16,17)/t6?,7?,8?,9-,10?/m0/s1
InChIKeyBVVUURJNDNNXBL-SPWRCNBUSA-N
MW270.28 g/mol
LogP-0.46
Rot. Bonds2

About (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 80719933) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID80719933
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H18N2O5/c15-6-3-9(11(16)17)14(5-6)12(18)13-8-4-7-1-2-10(8)19-7/h6-10,15H,1-5H2,(H,13,18)(H,16,17)/t6?,7?,8?,9-,10?/m0/s1
InChIKeyBVVUURJNDNNXBL-SPWRCNBUSA-N
XLogP-0.46
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 80721075
(2S,4R)-4-hydroxy-1-[(2-methylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63844255
(2S,4S)-1-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713957
(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-[(3-methyloxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114241207
1-[(2,3-dimethylcyclopentyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64922451
(2S,4R)-1-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841825
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
(2R,4R)-1-[(2,3-dimethylcyclohexyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000169
(2R,4R)-4-hydroxy-1-[(2-methoxycyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78999621

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 80719933) is (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)NC1CC2CCC1O2.
What is the InChIKey of (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BVVUURJNDNNXBL-SPWRCNBUSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-6-3-9(11(16)17)14(5-6)12(18)13-8-4-7-1-2-10(8)19-7/h6-10,15H,1-5H2,(H,13,18)(H,16,17)/t6?,7?,8?,9-,10?/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80719933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).