1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one

C18H27NO3 — CID 97248003

IUPAC1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)o1
InChIInChI=1S/C18H27NO3/c1-13-7-8-16(22-13)9-10-18(21)19-12-15(20)11-17(19)14-5-3-2-4-6-14/h7-8,14-15,17,20H,2-6,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyKTDOCLHCUDGTOX-RDJZCZTQSA-N
MW305.42 g/mol
LogP3.06
Rot. Bonds4

About 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one

1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one (PubChem CID 97248003) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one
PubChem CID97248003
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)o1
InChIInChI=1S/C18H27NO3/c1-13-7-8-16(22-13)9-10-18(21)19-12-15(20)11-17(19)14-5-3-2-4-6-14/h7-8,14-15,17,20H,2-6,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyKTDOCLHCUDGTOX-RDJZCZTQSA-N
XLogP3.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one with MolForge

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Related Compounds

1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 91644859
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one
CID 97010128
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036
4-hydroxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351529
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 124811218
[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97248007
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
CID 71384501
3-(5-methylfuran-2-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 75375876
1-[3-(furan-2-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43209855
(2S,4R)-2-cyclohexyl-4-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 95628343

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one (CID 97248003) is 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one is Cc1ccc(CCC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)o1.
What is the InChIKey of 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one?
The InChIKey is KTDOCLHCUDGTOX-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-7-8-16(22-13)9-10-18(21)19-12-15(20)11-17(19)14-5-3-2-4-6-14/h7-8,14-15,17,20H,2-6,9-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one?
1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one is sourced from PubChem (CID 97248003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).