trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide

C17H22FNO3 — CID 97077272

IUPACtrans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)COCC1CC1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c18-13-3-1-2-12(6-13)15-7-16(15)17(21)19-8-14(20)10-22-9-11-4-5-11/h1-3,6,11,14-16,20H,4-5,7-10H2,(H,19,21)/t14-,15+,16-/m0/s1
InChIKeyHWUJTGUSUBLNKB-XHSDSOJGSA-N
MW307.37 g/mol
LogP1.83
Rot. Bonds8

About trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 97077272) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID97077272
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametrans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)COCC1CC1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c18-13-3-1-2-12(6-13)15-7-16(15)17(21)19-8-14(20)10-22-9-11-4-5-11/h1-3,6,11,14-16,20H,4-5,7-10H2,(H,19,21)/t14-,15+,16-/m0/s1
InChIKeyHWUJTGUSUBLNKB-XHSDSOJGSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96570636
cis-(1S,2R)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 96570621
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 111451610
2-(2,5-difluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]cyclopropane-1-carboxamide
CID 111697735
1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 94801888
cis-(1R,2S)-N-[2-(cyclopropylmethoxy)ethyl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 95625521
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-5-fluoro-1-benzofuran-2-carboxamide
CID 111697870
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111107160
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 86851617
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 111662870
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 110911373
trans-(1S,2S)-2-(3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 118736163

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide (CID 97077272) is trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide is O=C(NC[C@H](O)COCC1CC1)[C@H]1C[C@@H]1c1cccc(F)c1.
What is the InChIKey of trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is HWUJTGUSUBLNKB-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H22FNO3/c18-13-3-1-2-12(6-13)15-7-16(15)17(21)19-8-14(20)10-22-9-11-4-5-11/h1-3,6,11,14-16,20H,4-5,7-10H2,(H,19,21)/t14-,15+,16-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 307.37 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97077272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).