(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride

C15H22ClNO2 — CID 67998457

IUPAC(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-11(2)13-9-16(10-14(13)15(17)18)8-12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18);1H/t13-,14-;/m1./s1
InChIKeyOVFWQGHCPONOGO-DTPOWOMPSA-N
MW283.80 g/mol
LogP2.90
Rot. Bonds4

About (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride

(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 67998457) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID67998457
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-11(2)13-9-16(10-14(13)15(17)18)8-12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18);1H/t13-,14-;/m1./s1
InChIKeyOVFWQGHCPONOGO-DTPOWOMPSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
1-benzyl-N-cyclopropyl-4-propan-2-ylpyrrolidine-3-carboxamide
CID 155963829
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72907448
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
1-benzyl-4-(ethylamino)pyrrolidine-3-carboxylic acid
CID 83851265
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride (CID 67998457) is (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride is CC(C)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.Cl.
What is the InChIKey of (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is OVFWQGHCPONOGO-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-11(2)13-9-16(10-14(13)15(17)18)8-12-6-4-3-5-7-12;/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18);1H/t13-,14-;/m1./s1.
What are the key properties of (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67998457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).