1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea

C16H22ClN3O2 — CID 155498559

IUPAC1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)N[C@H]1C[C@H]2CO[C@H](C)CN2C1
InChIInChI=1S/C16H22ClN3O2/c1-10-7-20-8-12(6-13(20)9-22-10)18-16(21)19-15-5-3-4-14(17)11(15)2/h3-5,10,12-13H,6-9H2,1-2H3,(H2,18,19,21)/t10-,12+,13+/m1/s1
InChIKeyWHWRCLFHFAAFLS-WXHSDQCUSA-N
MW323.82 g/mol
LogP2.63
Rot. Bonds2

About 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea

1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea (PubChem CID 155498559) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
PubChem CID155498559
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)N[C@H]1C[C@H]2CO[C@H](C)CN2C1
InChIInChI=1S/C16H22ClN3O2/c1-10-7-20-8-12(6-13(20)9-22-10)18-16(21)19-15-5-3-4-14(17)11(15)2/h3-5,10,12-13H,6-9H2,1-2H3,(H2,18,19,21)/t10-,12+,13+/m1/s1
InChIKeyWHWRCLFHFAAFLS-WXHSDQCUSA-N
XLogP2.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-2-methylbenzamide
CID 155505209
1-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-chlorophenyl)acetamide
CID 155505686
1-(3-chloro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 115758945
1-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,4-dimethoxyphenyl)urea
CID 155509748
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46630775
1-(3-chloro-2-methylphenyl)-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970493
(2R)-N-(3-chloro-2-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430806
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-fluorophenyl)urea
CID 154820568
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylfuran-3-carboxamide
CID 155502422
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea (CID 155498559) is 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)N[C@H]1C[C@H]2CO[C@H](C)CN2C1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is WHWRCLFHFAAFLS-WXHSDQCUSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-10-7-20-8-12(6-13(20)9-22-10)18-16(21)19-15-5-3-4-14(17)11(15)2/h3-5,10,12-13H,6-9H2,1-2H3,(H2,18,19,21)/t10-,12+,13+/m1/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea?
1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 323.82 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 155498559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).