3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea

C22H30ClN3O3 — CID 165120122

IUPAC3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
SMILESCCN(C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(C)c1)[C@H]1CCN(C(=O)[C@@H]2CCOC2)C1
InChIInChI=1S/C22H30ClN3O3/c1-3-26(17-6-8-25(12-17)21(27)16-7-9-29-13-16)22(28)24-20-11-18(20)15-4-5-19(23)14(2)10-15/h4-5,10,16-18,20H,3,6-9,11-13H2,1-2H3,(H,24,28)/t16-,17+,18-,20+/m1/s1
InChIKeyBTHWHEOHWLMIQM-RMJJICAUSA-N
MW419.95 g/mol
LogP3.17
Rot. Bonds5

About 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea

3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea (PubChem CID 165120122) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
PubChem CID165120122
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
SMILESCCN(C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(C)c1)[C@H]1CCN(C(=O)[C@@H]2CCOC2)C1
InChIInChI=1S/C22H30ClN3O3/c1-3-26(17-6-8-25(12-17)21(27)16-7-9-29-13-16)22(28)24-20-11-18(20)15-4-5-19(23)14(2)10-15/h4-5,10,16-18,20H,3,6-9,11-13H2,1-2H3,(H,24,28)/t16-,17+,18-,20+/m1/s1
InChIKeyBTHWHEOHWLMIQM-RMJJICAUSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea with MolForge

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Related Compounds

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
CID 165119588
[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 123667986
(4-chloro-3-methylpiperidin-1-yl)-(oxolan-3-yl)methanone
CID 114683166
(4-chloro-3-methylphenyl)-(oxolan-3-yl)methanone
CID 114972047
1-cyclopropyl-1-[(3R)-1-[(3R)-oxolane-3-carbonyl]piperidin-3-yl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 165119637
[4-[(3-chloro-4-methylphenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 106816549
[(3R)-3-(methylamino)pyrrolidin-1-yl]-(oxolan-3-yl)methanone;hydrochloride
CID 172646277
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
[(3S)-3-hydroxypyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 129368566
[(3S)-3-hydroxypyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129368564
[3-(2-chloroethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 114801260
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea?
The IUPAC name of 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea (CID 165120122) is 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea is CCN(C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(C)c1)[C@H]1CCN(C(=O)[C@@H]2CCOC2)C1.
What is the InChIKey of 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea?
The InChIKey is BTHWHEOHWLMIQM-RMJJICAUSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-3-26(17-6-8-25(12-17)21(27)16-7-9-29-13-16)22(28)24-20-11-18(20)15-4-5-19(23)14(2)10-15/h4-5,10,16-18,20H,3,6-9,11-13H2,1-2H3,(H,24,28)/t16-,17+,18-,20+/m1/s1.
What are the key properties of 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea?
3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea has a molecular weight of 419.95 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 165120122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).