[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C18H32N2O3 — CID 128982234

IUPAC[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(CC2(O)CCC(C)CC2)C1
InChIInChI=1S/C18H32N2O3/c1-14-5-7-18(22,8-6-14)13-20-12-15(23-2)11-16(20)17(21)19-9-3-4-10-19/h14-16,22H,3-13H2,1-2H3/t14?,15-,16-,18?/m0/s1
InChIKeyPLDNGJSPHASANW-LPMVOBIJSA-N
MW324.47 g/mol
LogP1.64
Rot. Bonds4

About [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 128982234) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID128982234
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(CC2(O)CCC(C)CC2)C1
InChIInChI=1S/C18H32N2O3/c1-14-5-7-18(22,8-6-14)13-20-12-15(23-2)11-16(20)17(21)19-9-3-4-10-19/h14-16,22H,3-13H2,1-2H3/t14?,15-,16-,18?/m0/s1
InChIKeyPLDNGJSPHASANW-LPMVOBIJSA-N
XLogP1.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 128982234) is [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(CC2(O)CCC(C)CC2)C1.
What is the InChIKey of [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PLDNGJSPHASANW-LPMVOBIJSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-14-5-7-18(22,8-6-14)13-20-12-15(23-2)11-16(20)17(21)19-9-3-4-10-19/h14-16,22H,3-13H2,1-2H3/t14?,15-,16-,18?/m0/s1.
What are the key properties of [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 324.47 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 128982234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).