1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea

C15H21FN2O3 — CID 91774796

IUPAC1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C15H21FN2O3/c1-2-7-17-15(19)18-13-10-20-8-6-14(13)21-12-5-3-4-11(16)9-12/h3-5,9,13-14H,2,6-8,10H2,1H3,(H2,17,18,19)/t13-,14+/m1/s1
InChIKeyKTEDTAKNHISNGB-KGLIPLIRSA-N
MW296.34 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea

1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea (PubChem CID 91774796) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
PubChem CID91774796
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C15H21FN2O3/c1-2-7-17-15(19)18-13-10-20-8-6-14(13)21-12-5-3-4-11(16)9-12/h3-5,9,13-14H,2,6-8,10H2,1H3,(H2,17,18,19)/t13-,14+/m1/s1
InChIKeyKTEDTAKNHISNGB-KGLIPLIRSA-N
XLogP2.07
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]butanamide
CID 91792235
2-ethoxy-N-[4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 156609137
2-[2-[[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]amino]-2-oxoethoxy]acetamide
CID 91796753
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 91779153
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-1H-pyrrole-3-carboxamide
CID 91786162
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 91794535
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-morpholin-4-ylbutanamide
CID 91779628
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
CID 90653237
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 90653248
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-2-imidazol-1-ylacetamide
CID 91769787
1-(2-amino-2-oxoethyl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]piperidine-4-carboxamide
CID 91772934
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 91790883

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea?
The IUPAC name of 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea (CID 91774796) is 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea.
What is the SMILES notation for 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea?
The canonical SMILES for 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea is CCCNC(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea?
The InChIKey is KTEDTAKNHISNGB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-2-7-17-15(19)18-13-10-20-8-6-14(13)21-12-5-3-4-11(16)9-12/h3-5,9,13-14H,2,6-8,10H2,1H3,(H2,17,18,19)/t13-,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea?
1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea has a molecular weight of 296.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea is sourced from PubChem (CID 91774796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).