(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C16H27F3N2O3 — CID 100757302

IUPAC(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCCOCCC1(CNC(=O)[C@@H]2COCCN2CC(F)(F)F)CCC1
InChIInChI=1S/C16H27F3N2O3/c1-2-23-8-6-15(4-3-5-15)11-20-14(22)13-10-24-9-7-21(13)12-16(17,18)19/h13H,2-12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyKECFTSBTAHGPFP-ZDUSSCGKSA-N
MW352.40 g/mol
LogP1.96
Rot. Bonds8

About (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 100757302) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID100757302
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Name(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCCOCCC1(CNC(=O)[C@@H]2COCCN2CC(F)(F)F)CCC1
InChIInChI=1S/C16H27F3N2O3/c1-2-23-8-6-15(4-3-5-15)11-20-14(22)13-10-24-9-7-21(13)12-16(17,18)19/h13H,2-12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyKECFTSBTAHGPFP-ZDUSSCGKSA-N
XLogP1.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 164604896
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1-oxobutan-2-yl]acetamide
CID 164604897
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 170758110
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170758111
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171593699
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171594012
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 172113830
(3R)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 100757309
N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 119038293
N-(1-hydroxy-4,4-dimethylpentan-2-yl)-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 121526949
(3R)-N-[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124854873
(3S)-N-[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124854874

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 100757302) is (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is CCOCCC1(CNC(=O)[C@@H]2COCCN2CC(F)(F)F)CCC1.
What is the InChIKey of (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is KECFTSBTAHGPFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-2-23-8-6-15(4-3-5-15)11-20-14(22)13-10-24-9-7-21(13)12-16(17,18)19/h13H,2-12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
(3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 100757302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).