(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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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).