(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid

C12H14Cl2N2O2 — CID 95206566

IUPAC(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O2/c13-9-3-8(4-10(14)5-9)6-16-2-1-12(15,7-16)11(17)18/h3-5H,1-2,6-7,15H2,(H,17,18)/t12-/m0/s1
InChIKeyKRFUBSFIPAQBKK-LBPRGKRZSA-N
MW289.16 g/mol
LogP1.98
Rot. Bonds3

About (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid

(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95206566) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID95206566
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CCN(Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O2/c13-9-3-8(4-10(14)5-9)6-16-2-1-12(15,7-16)11(17)18/h3-5H,1-2,6-7,15H2,(H,17,18)/t12-/m0/s1
InChIKeyKRFUBSFIPAQBKK-LBPRGKRZSA-N
XLogP1.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324306
3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324529
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
(3S)-3-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95199285

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 95206566) is (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CCN(Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KRFUBSFIPAQBKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c13-9-3-8(4-10(14)5-9)6-16-2-1-12(15,7-16)11(17)18/h3-5H,1-2,6-7,15H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95206566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).