1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea

C18H25FN2O3 — CID 97320658

IUPAC1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1)CC1(C)OCCO1
InChIInChI=1S/C18H25FN2O3/c1-12(10-18(2)23-6-7-24-18)11-20-17(22)21-16-9-15(16)13-4-3-5-14(19)8-13/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3,(H2,20,21,22)/t12-,15+,16+/m0/s1
InChIKeyOHTRNZORSWVVEB-APHBMKBZSA-N
MW336.41 g/mol
LogP2.77
Rot. Bonds6

About 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea

1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea (PubChem CID 97320658) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
PubChem CID97320658
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1)CC1(C)OCCO1
InChIInChI=1S/C18H25FN2O3/c1-12(10-18(2)23-6-7-24-18)11-20-17(22)21-16-9-15(16)13-4-3-5-14(19)8-13/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3,(H2,20,21,22)/t12-,15+,16+/m0/s1
InChIKeyOHTRNZORSWVVEB-APHBMKBZSA-N
XLogP2.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The IUPAC name of 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea (CID 97320658) is 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea is C[C@H](CNC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1)CC1(C)OCCO1.
What is the InChIKey of 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The InChIKey is OHTRNZORSWVVEB-APHBMKBZSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(10-18(2)23-6-7-24-18)11-20-17(22)21-16-9-15(16)13-4-3-5-14(19)8-13/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3,(H2,20,21,22)/t12-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea has a molecular weight of 336.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea is sourced from PubChem (CID 97320658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).