(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H14Cl2N2O2 — CID 11748246

IUPAC(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(Cl)cc(Cl)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H14Cl2N2O2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6,15H2/t8-/m0/s1
InChIKeyPUEFAHATOUPYMS-QMMMGPOBSA-N
MW289.16 g/mol
LogP2.17
Rot. Bonds2

About (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 11748246) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID11748246
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(Cl)cc(Cl)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H14Cl2N2O2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6,15H2/t8-/m0/s1
InChIKeyPUEFAHATOUPYMS-QMMMGPOBSA-N
XLogP2.17
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028446
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 11748246) is (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1c(Cl)cc(Cl)cc1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PUEFAHATOUPYMS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6,15H2/t8-/m0/s1.
What are the key properties of (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 289.16 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11748246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).