1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C12H22F3N3O2 — CID 95636520

IUPAC1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCNC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-20-6-2-4-16-11(19)17-7-10-3-5-18(8-10)9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyCRSJZEYSCUMHFR-JTQLQIEISA-N
MW297.32 g/mol
LogP1.21
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 95636520) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID95636520
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCNC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-20-6-2-4-16-11(19)17-7-10-3-5-18(8-10)9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyCRSJZEYSCUMHFR-JTQLQIEISA-N
XLogP1.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 95636520) is 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is COCCCNC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is CRSJZEYSCUMHFR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-20-6-2-4-16-11(19)17-7-10-3-5-18(8-10)9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17,19)/t10-/m0/s1.
What are the key properties of 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 297.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 95636520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).