2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C14H18Cl2N2O3 — CID 128967507

IUPAC2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(Cc2cc(Cl)ccc2Cl)C[C@H]1O
InChIInChI=1S/C14H18Cl2N2O3/c1-17(8-14(20)21)12-6-18(7-13(12)19)5-9-4-10(15)2-3-11(9)16/h2-4,12-13,19H,5-8H2,1H3,(H,20,21)/t12?,13-/m1/s1
InChIKeyFDCCLZZDMZKTKH-ZGTCLIOFSA-N
MW333.22 g/mol
LogP1.55
Rot. Bonds5

About 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 128967507) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID128967507
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(Cc2cc(Cl)ccc2Cl)C[C@H]1O
InChIInChI=1S/C14H18Cl2N2O3/c1-17(8-14(20)21)12-6-18(7-13(12)19)5-9-4-10(15)2-3-11(9)16/h2-4,12-13,19H,5-8H2,1H3,(H,20,21)/t12?,13-/m1/s1
InChIKeyFDCCLZZDMZKTKH-ZGTCLIOFSA-N
XLogP1.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128991074
2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323912
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 128993026
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
CID 129000715
2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129325506
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
1-[(2,5-dichlorophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511185
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 128967507) is 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CN(Cc2cc(Cl)ccc2Cl)C[C@H]1O.
What is the InChIKey of 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is FDCCLZZDMZKTKH-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-17(8-14(20)21)12-6-18(7-13(12)19)5-9-4-10(15)2-3-11(9)16/h2-4,12-13,19H,5-8H2,1H3,(H,20,21)/t12?,13-/m1/s1.
What are the key properties of 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 333.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 128967507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).