(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid

C17H25NO3 — CID 129371945

IUPAC(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
SMILESC[C@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-12(18-9-10-21-15(11-18)16(19)20)13-5-7-14(8-6-13)17(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyFHIOYIBMTSZDHE-DOMZBBRYSA-N
MW291.39 g/mol
LogP2.83
Rot. Bonds3

About (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid

(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid (PubChem CID 129371945) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
PubChem CID129371945
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
SMILESC[C@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-12(18-9-10-21-15(11-18)16(19)20)13-5-7-14(8-6-13)17(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyFHIOYIBMTSZDHE-DOMZBBRYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
CID 65067070
4-[1-[4-(2-methylpropyl)phenyl]ethyl]morpholine-2-carboxylic acid
CID 65067615
4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067562
cyclopropyl-[(2R)-4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]morpholin-2-yl]methanone
CID 124737738
phenyl-[(2R)-4-[(1S)-1-phenylethyl]morpholin-2-yl]methanone
CID 71094651
4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067117
4-[1-(2-fluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067273
4-(1-phenylpropyl)morpholine-2-carboxylic acid
CID 65067366
4-(1-phenylbutyl)morpholine-2-carboxylic acid
CID 65067118
4-[1-(1,3-dimethylpyrazol-4-yl)ethyl]morpholine-2-carboxylic acid
CID 65197311
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 119358140

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid (CID 129371945) is (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid is C[C@H](c1ccc(C(C)(C)C)cc1)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid?
The InChIKey is FHIOYIBMTSZDHE-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(18-9-10-21-15(11-18)16(19)20)13-5-7-14(8-6-13)17(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid?
(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129371945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).