tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C35H45F3N4O7 — CID 58375809

IUPACtert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H45F3N4O7/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45)/t24-/m1/s1
InChIKeyGMULPAMHGCSUKH-XMMPIXPASA-N
MW690.76 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58375809) has the molecular formula C35H45F3N4O7 and a molecular weight of 690.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID58375809
Molecular FormulaC35H45F3N4O7
Molecular Weight690.76 g/mol
Exact Mass690.32
IUPAC Nametert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H45F3N4O7/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45)/t24-/m1/s1
InChIKeyGMULPAMHGCSUKH-XMMPIXPASA-N
XLogP6.39
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58375809) is tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is GMULPAMHGCSUKH-XMMPIXPASA-N. The full InChI is InChI=1S/C35H45F3N4O7/c1-22(2)42(24-14-11-16-40(20-24)32(46)49-33(3,4)5)29(43)25-18-27-28(19-26(25)35(36,37)38)48-34(6,7)30(44)41(27)17-15-39-31(45)47-21-23-12-9-8-10-13-23/h8-10,12-13,18-19,22,24H,11,14-17,20-21H2,1-7H3,(H,39,45)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 690.76 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58375809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).