(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

C18H27NO2 — CID 98228893

IUPAC(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)NCc1ccco1
InChIInChI=1S/C18H27NO2/c1-13-7-5-9-18(3,4)17(13)16(20)11-14(2)19-12-15-8-6-10-21-15/h5-8,10,13-14,17,19H,9,11-12H2,1-4H3/t13-,14-,17-/m0/s1
InChIKeyHECRTIIJPYRXOR-ZQIUZPCESA-N
MW289.42 g/mol
LogP3.96
Rot. Bonds6

About (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (PubChem CID 98228893) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
PubChem CID98228893
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)NCc1ccco1
InChIInChI=1S/C18H27NO2/c1-13-7-5-9-18(3,4)17(13)16(20)11-14(2)19-12-15-8-6-10-21-15/h5-8,10,13-14,17,19H,9,11-12H2,1-4H3/t13-,14-,17-/m0/s1
InChIKeyHECRTIIJPYRXOR-ZQIUZPCESA-N
XLogP3.96
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethylamino)-N-propan-2-ylbutanamide
CID 115655784
N-(furan-2-ylmethyl)-4-phenylbutan-2-amine
CID 3156796
2-(furan-2-ylmethylamino)-N-phenylpropanamide
CID 43083282
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
N-(furan-2-ylmethyl)-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanamide
CID 103966369
methyl 3-cyclobutyl-3-(furan-2-ylmethylamino)propanoate
CID 134162015
2-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43466208
N-(furan-2-ylmethyl)-1-piperidin-1-ylpropan-2-amine
CID 43749052
2-(furan-2-ylmethylamino)-N-(2-methoxyethyl)propanamide
CID 43086708
methyl 3-(furan-2-ylmethylamino)-3-phenylpropanoate
CID 83320549
2-(cyclopent-3-en-1-ylamino)-N-(furan-2-ylmethyl)propanamide
CID 113475228

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (CID 98228893) is (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is C[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)NCc1ccco1.
What is the InChIKey of (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The InChIKey is HECRTIIJPYRXOR-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-7-5-9-18(3,4)17(13)16(20)11-14(2)19-12-15-8-6-10-21-15/h5-8,10,13-14,17,19H,9,11-12H2,1-4H3/t13-,14-,17-/m0/s1.
What are the key properties of (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is sourced from PubChem (CID 98228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).