(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one

C21H32N2O2 — CID 100908129

IUPAC(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](Nc2cccc(CO[C@H]3CCC[C@@H](C)C3)c2)C1=O
InChIInChI=1S/C21H32N2O2/c1-15(2)23-11-10-20(21(23)24)22-18-8-5-7-17(13-18)14-25-19-9-4-6-16(3)12-19/h5,7-8,13,15-16,19-20,22H,4,6,9-12,14H2,1-3H3/t16-,19+,20+/m1/s1
InChIKeyJRBOIWIRAPCMQT-UXPWSPDFSA-N
MW344.50 g/mol
LogP4.20
Rot. Bonds6

About (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one

(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 100908129) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID100908129
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](Nc2cccc(CO[C@H]3CCC[C@@H](C)C3)c2)C1=O
InChIInChI=1S/C21H32N2O2/c1-15(2)23-11-10-20(21(23)24)22-18-8-5-7-17(13-18)14-25-19-9-4-6-16(3)12-19/h5,7-8,13,15-16,19-20,22H,4,6,9-12,14H2,1-3H3/t16-,19+,20+/m1/s1
InChIKeyJRBOIWIRAPCMQT-UXPWSPDFSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one (CID 100908129) is (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@H](Nc2cccc(CO[C@H]3CCC[C@@H](C)C3)c2)C1=O.
What is the InChIKey of (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is JRBOIWIRAPCMQT-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-15(2)23-11-10-20(21(23)24)22-18-8-5-7-17(13-18)14-25-19-9-4-6-16(3)12-19/h5,7-8,13,15-16,19-20,22H,4,6,9-12,14H2,1-3H3/t16-,19+,20+/m1/s1.
What are the key properties of (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 344.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(1S,3R)-3-methylcyclohexyl]oxymethyl]anilino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 100908129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).