1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C17H23F2NO4 — CID 157023344

IUPAC1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OC(C)C)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F2NO4/c1-10(2)23-16-7-12(4-5-15(16)24-17(18)19)13-6-14(9-21)20(8-13)11(3)22/h4-5,7,10,13-14,17,21H,6,8-9H2,1-3H3/t13?,14-/m1/s1
InChIKeyVOGJYWKBEKHOKR-ARLHGKGLSA-N
MW343.37 g/mol
LogP2.77
Rot. Bonds6

About 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 157023344) has the molecular formula C17H23F2NO4 and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID157023344
Molecular FormulaC17H23F2NO4
Molecular Weight343.37 g/mol
Exact Mass343.16
IUPAC Name1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OC(C)C)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F2NO4/c1-10(2)23-16-7-12(4-5-15(16)24-17(18)19)13-6-14(9-21)20(8-13)11(3)22/h4-5,7,10,13-14,17,21H,6,8-9H2,1-3H3/t13?,14-/m1/s1
InChIKeyVOGJYWKBEKHOKR-ARLHGKGLSA-N
XLogP2.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 157023328
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023346
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 175430872
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
(4R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidin-2-one
CID 11543770
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322
[(2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl 5-[ethyl(methyl)carbamoyl]pyridine-2-carboxylate
CID 157023317

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 157023344) is 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(OC(F)F)c(OC(C)C)c2)C[C@@H]1CO.
What is the InChIKey of 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VOGJYWKBEKHOKR-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H23F2NO4/c1-10(2)23-16-7-12(4-5-15(16)24-17(18)19)13-6-14(9-21)20(8-13)11(3)22/h4-5,7,10,13-14,17,21H,6,8-9H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 343.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157023344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).