(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

C13H14ClF2NO3 — CID 128990376

IUPAC(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C13H14ClF2NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyPULPPWNCZFGSFI-JGVFFNPUSA-N
MW305.71 g/mol
LogP1.84
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128990376) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128990376
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC Name(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C13H14ClF2NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyPULPPWNCZFGSFI-JGVFFNPUSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
(2-chloro-3-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985611
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984756
(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985553
[2-fluoro-4-(4-fluorophenyl)phenyl]-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985164
(4-fluoronaphthalen-1-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990385
(2-chlorofuran-3-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984908
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(2-bromofuran-3-yl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985269

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 128990376) is (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is PULPPWNCZFGSFI-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 305.71 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128990376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).