(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde

C19H25F2NO4 — CID 175180458

IUPAC(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C=O
InChIInChI=1S/C19H25F2NO4/c1-19(2,24)17-8-14(9-22(17)11-23)13-5-6-15(26-18(20)21)16(7-13)25-10-12-3-4-12/h5-7,11-12,14,17-18,24H,3-4,8-10H2,1-2H3/t14?,17-/m0/s1
InChIKeyFDRMKDGUQJVCAM-JRZJBTRGSA-N
MW369.41 g/mol
LogP3.16
Rot. Bonds8

About (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde

(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde (PubChem CID 175180458) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
PubChem CID175180458
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C=O
InChIInChI=1S/C19H25F2NO4/c1-19(2,24)17-8-14(9-22(17)11-23)13-5-6-15(26-18(20)21)16(7-13)25-10-12-3-4-12/h5-7,11-12,14,17-18,24H,3-4,8-10H2,1-2H3/t14?,17-/m0/s1
InChIKeyFDRMKDGUQJVCAM-JRZJBTRGSA-N
XLogP3.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
CID 166820280
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde?
The IUPAC name of (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde (CID 175180458) is (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde is CC(C)(O)[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1C=O.
What is the InChIKey of (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde?
The InChIKey is FDRMKDGUQJVCAM-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-19(2,24)17-8-14(9-22(17)11-23)13-5-6-15(26-18(20)21)16(7-13)25-10-12-3-4-12/h5-7,11-12,14,17-18,24H,3-4,8-10H2,1-2H3/t14?,17-/m0/s1.
What are the key properties of (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde?
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde has a molecular weight of 369.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175180458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).