(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide

C17H23BrN2O3 — CID 90902460

IUPAC(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide
SMILESCC(C)(C)N1CCOC[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)20-8-9-23-11-14(20)16(22)19-10-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyNCASCIOYPBINES-AWEZNQCLSA-N
MW383.29 g/mol
LogP2.25
Rot. Bonds4

About (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide

(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide (PubChem CID 90902460) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide
PubChem CID90902460
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide
SMILESCC(C)(C)N1CCOC[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)20-8-9-23-11-14(20)16(22)19-10-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyNCASCIOYPBINES-AWEZNQCLSA-N
XLogP2.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037
CID 88545472
CID 88545472
(4-tert-butylmorpholin-3-yl)-morpholin-4-ylmethanone
CID 118688735
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
1-(4-bromophenyl)-4-(3-ethylmorpholin-4-yl)butan-1-one
CID 43793216
4-bromo-N-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]benzamide
CID 17488295
4-(5-bromo-2-cyanophenyl)-N-propylmorpholine-3-carboxamide
CID 114902124
4-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylmorpholine-3-carboxamide
CID 83102810
4-(3-bromo-4-fluorobenzoyl)-N-ethylmorpholine-3-carboxamide
CID 107953173
4-(3-bromo-5-methylbenzoyl)-N-ethylmorpholine-3-carboxamide
CID 104852955
N-[2-(4-bromophenyl)-2-oxoethyl]-3-(3-methylbutanoyl)-1-phenylimidazolidine-4-carboxamide
CID 174665004
2-[[4-(3,3-dimethylbutanoyl)morpholine-3-carbonyl]amino]acetic acid
CID 167854126

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide (CID 90902460) is (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide is CC(C)(C)N1CCOC[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide?
The InChIKey is NCASCIOYPBINES-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)20-8-9-23-11-14(20)16(22)19-10-15(21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide?
(3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide has a molecular weight of 383.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-bromophenyl)-2-oxoethyl]-4-tert-butylmorpholine-3-carboxamide is sourced from PubChem (CID 90902460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).