(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride

C12H17ClN2O2 — CID 67778714

IUPAC(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O2.ClH/c13-11-8-14(7-10(11)12(15)16)6-9-4-2-1-3-5-9;/h1-5,10-11H,6-8,13H2,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyPYUFNURNRVCJMJ-DHXVBOOMSA-N
MW256.73 g/mol
LogP0.95
Rot. Bonds3

About (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride

(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 67778714) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID67778714
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O2.ClH/c13-11-8-14(7-10(11)12(15)16)6-9-4-2-1-3-5-9;/h1-5,10-11H,6-8,13H2,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyPYUFNURNRVCJMJ-DHXVBOOMSA-N
XLogP0.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-benzyl-4-(ethylamino)pyrrolidine-3-carboxylic acid
CID 83851265
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride (CID 67778714) is (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride is Cl.N[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is PYUFNURNRVCJMJ-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c13-11-8-14(7-10(11)12(15)16)6-9-4-2-1-3-5-9;/h1-5,10-11H,6-8,13H2,(H,15,16);1H/t10-,11+;/m1./s1.
What are the key properties of (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride?
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67778714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).