1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea

C18H26FN3O2 — CID 97453937

IUPAC1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1F
InChIInChI=1S/C18H26FN3O2/c1-12-8-14(6-7-15(12)19)20-17(24)21(5)10-13-9-16(23)22(11-13)18(2,3)4/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m1/s1
InChIKeyYAOJZTNURPDYRH-CYBMUJFWSA-N
MW335.42 g/mol
LogP3.24
Rot. Bonds3

About 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea

1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea (PubChem CID 97453937) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
PubChem CID97453937
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1F
InChIInChI=1S/C18H26FN3O2/c1-12-8-14(6-7-15(12)19)20-17(24)21(5)10-13-9-16(23)22(11-13)18(2,3)4/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m1/s1
InChIKeyYAOJZTNURPDYRH-CYBMUJFWSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea
CID 74239350
1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-[3-(1,3-oxazol-5-yl)phenyl]urea
CID 97272837
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
CID 72925137
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
1-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-1-methyl-3-(2-methyl-1-benzofuran-5-yl)urea
CID 125170612
N-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 95895767
1-tert-butyl-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081152
1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one
CID 77089334
2-amino-2-cyclopropyl-N-(4-fluoro-3-methylphenyl)propanamide
CID 55118792
2-(cyclopropylmethylamino)-N-(4-fluoro-3-methylphenyl)acetamide;hydrochloride
CID 119707226
1-tert-butyl-N-(4-fluoro-3-methylphenyl)-5-methylpyrrolidine-3-carboxamide
CID 118038486
(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide
CID 87057552

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The IUPAC name of 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea (CID 97453937) is 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The canonical SMILES for 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is Cc1cc(NC(=O)N(C)C[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1F.
What is the InChIKey of 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The InChIKey is YAOJZTNURPDYRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-12-8-14(6-7-15(12)19)20-17(24)21(5)10-13-9-16(23)22(11-13)18(2,3)4/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m1/s1.
What are the key properties of 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea has a molecular weight of 335.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is sourced from PubChem (CID 97453937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).