3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one

C18H24ClNO2 — CID 129356427

IUPAC3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC[C@@H](OCC3CC3)C2)ccc1Cl
InChIInChI=1S/C18H24ClNO2/c1-13-10-14(4-6-17(13)19)5-7-18(21)20-9-8-16(11-20)22-12-15-2-3-15/h4,6,10,15-16H,2-3,5,7-9,11-12H2,1H3/t16-/m1/s1
InChIKeyDVHKJEFOQVMFPJ-MRXNPFEDSA-N
MW321.85 g/mol
LogP3.61
Rot. Bonds6

About 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one

3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 129356427) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID129356427
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC[C@@H](OCC3CC3)C2)ccc1Cl
InChIInChI=1S/C18H24ClNO2/c1-13-10-14(4-6-17(13)19)5-7-18(21)20-9-8-16(11-20)22-12-15-2-3-15/h4,6,10,15-16H,2-3,5,7-9,11-12H2,1H3/t16-/m1/s1
InChIKeyDVHKJEFOQVMFPJ-MRXNPFEDSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)propan-1-one
CID 121197456
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 129357837
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 121197452
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 121197382
2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
CID 129356974
3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 121187849
3-(3,4-dichlorophenyl)-1-[3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 110416463
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one (CID 129356427) is 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CC[C@@H](OCC3CC3)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DVHKJEFOQVMFPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-13-10-14(4-6-17(13)19)5-7-18(21)20-9-8-16(11-20)22-12-15-2-3-15/h4,6,10,15-16H,2-3,5,7-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one?
3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 321.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129356427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).