tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C21H29F2NO5 — CID 175174932

IUPACtert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@H]1CO
InChIInChI=1S/C21H29F2NO5/c1-21(2,3)29-20(26)24-10-15(8-16(24)11-25)14-6-7-17(28-19(22)23)18(9-14)27-12-13-4-5-13/h6-7,9,13,15-16,19,25H,4-5,8,10-12H2,1-3H3/t15?,16-/m0/s1
InChIKeyXBYPTDMWJUIVTI-LYKKTTPLSA-N
MW413.46 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 175174932) has the molecular formula C21H29F2NO5 and a molecular weight of 413.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID175174932
Molecular FormulaC21H29F2NO5
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Nametert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@H]1CO
InChIInChI=1S/C21H29F2NO5/c1-21(2,3)29-20(26)24-10-15(8-16(24)11-25)14-6-7-17(28-19(22)23)18(9-14)27-12-13-4-5-13/h6-7,9,13,15-16,19,25H,4-5,8,10-12H2,1-3H3/t15?,16-/m0/s1
InChIKeyXBYPTDMWJUIVTI-LYKKTTPLSA-N
XLogP4.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
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
tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 175911299
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458
1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023344
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 175430872
tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 175174932) is tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is XBYPTDMWJUIVTI-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H29F2NO5/c1-21(2,3)29-20(26)24-10-15(8-16(24)11-25)14-6-7-17(28-19(22)23)18(9-14)27-12-13-4-5-13/h6-7,9,13,15-16,19,25H,4-5,8,10-12H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175174932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).