tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate

C29H33F3N2O7 — CID 18700179

IUPACtert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C29H33F3N2O7/c1-28(2,3)41-26(36)17-38-22-9-8-19(24(15-22)40-18-29(30,31)32)14-25(35)33-12-10-21(11-13-33)34-23-7-5-4-6-20(23)16-39-27(34)37/h4-9,15,21H,10-14,16-18H2,1-3H3
InChIKeyIIVPQEYTJFJXBL-UHFFFAOYSA-N
MW578.58 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate

tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate (PubChem CID 18700179) has the molecular formula C29H33F3N2O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate
PubChem CID18700179
Molecular FormulaC29H33F3N2O7
Molecular Weight578.58 g/mol
Exact Mass578.22
IUPAC Nametert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1
InChIInChI=1S/C29H33F3N2O7/c1-28(2,3)41-26(36)17-38-22-9-8-19(24(15-22)40-18-29(30,31)32)14-25(35)33-12-10-21(11-13-33)34-23-7-5-4-6-20(23)16-39-27(34)37/h4-9,15,21H,10-14,16-18H2,1-3H3
InChIKeyIIVPQEYTJFJXBL-UHFFFAOYSA-N
XLogP5.04
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetamide
CID 54328894
1-[1-[2-[2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840433
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840434
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 19690949
N-[4-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethoxy)ethyl]phenoxy]cyclohexyl]acetamide
CID 70272596
tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 90778389
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 70106573
tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate
CID 142069755
1-[1-[4-[1-[(2,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10722297
(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate (CID 18700179) is tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OCC(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The InChIKey is IIVPQEYTJFJXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O7/c1-28(2,3)41-26(36)17-38-22-9-8-19(24(15-22)40-18-29(30,31)32)14-25(35)33-12-10-21(11-13-33)34-23-7-5-4-6-20(23)16-39-27(34)37/h4-9,15,21H,10-14,16-18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate?
tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate has a molecular weight of 578.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-oxo-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]ethyl]-3-(2,2,2-trifluoroethoxy)phenoxy]acetate is sourced from PubChem (CID 18700179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).