(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride

C12H20ClNO4 — CID 25215051

IUPAC(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O[C@H]1CN[C@H](C(=O)O)C1)C1CCCCC1
InChIInChI=1S/C12H19NO4.ClH/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8;/h8-10,13H,1-7H2,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyVNANDYQARAEETD-UXQCFNEQSA-N
MW277.75 g/mol
LogP1.35
Rot. Bonds3

About (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 25215051) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID25215051
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O[C@H]1CN[C@H](C(=O)O)C1)C1CCCCC1
InChIInChI=1S/C12H19NO4.ClH/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8;/h8-10,13H,1-7H2,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyVNANDYQARAEETD-UXQCFNEQSA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride (CID 25215051) is (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O[C@H]1CN[C@H](C(=O)O)C1)C1CCCCC1.
What is the InChIKey of (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VNANDYQARAEETD-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H19NO4.ClH/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8;/h8-10,13H,1-7H2,(H,14,15);1H/t9-,10+;/m1./s1.
What are the key properties of (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 25215051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).