1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea

C18H26FN3O2 — CID 97245886

IUPAC1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)NC[C@](C)(O)c2ccc(F)cc2)CN1C1CC1
InChIInChI=1S/C18H26FN3O2/c1-12-9-15(10-22(12)16-7-8-16)21-17(23)20-11-18(2,24)13-3-5-14(19)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3,(H2,20,21,23)/t12-,15-,18+/m1/s1
InChIKeyNOPWIUZMDIDMSQ-DWQUBVKVSA-N
MW335.42 g/mol
LogP1.96
Rot. Bonds5

About 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea

1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 97245886) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID97245886
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)NC[C@](C)(O)c2ccc(F)cc2)CN1C1CC1
InChIInChI=1S/C18H26FN3O2/c1-12-9-15(10-22(12)16-7-8-16)21-17(23)20-11-18(2,24)13-3-5-14(19)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3,(H2,20,21,23)/t12-,15-,18+/m1/s1
InChIKeyNOPWIUZMDIDMSQ-DWQUBVKVSA-N
XLogP1.96
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 97245886) is 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea is C[C@@H]1C[C@@H](NC(=O)NC[C@](C)(O)c2ccc(F)cc2)CN1C1CC1.
What is the InChIKey of 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is NOPWIUZMDIDMSQ-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-12-9-15(10-22(12)16-7-8-16)21-17(23)20-11-18(2,24)13-3-5-14(19)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3,(H2,20,21,23)/t12-,15-,18+/m1/s1.
What are the key properties of 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 335.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 97245886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).