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

C29H40ClF3N4O6 — CID 70837200

IUPACtert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)CC(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40ClF3N4O6/c1-17(2)37(18-9-8-11-35(16-18)26(41)43-27(3,4)5)24(39)19-13-21-22(14-20(19)30)42-28(6,7)25(40)36(21)12-10-34-23(38)15-29(31,32)33/h13-14,17-18H,8-12,15-16H2,1-7H3,(H,34,38)/t18-/m1/s1
InChIKeyNOZGPKCNVHOIRD-GOSISDBHSA-N
MW633.11 g/mol
LogP5.16
Rot. Bonds7

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

tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70837200) has the molecular formula C29H40ClF3N4O6 and a molecular weight of 633.11 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID70837200
Molecular FormulaC29H40ClF3N4O6
Molecular Weight633.11 g/mol
Exact Mass632.26
IUPAC Nametert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)CC(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40ClF3N4O6/c1-17(2)37(18-9-8-11-35(16-18)26(41)43-27(3,4)5)24(39)19-13-21-22(14-20(19)30)42-28(6,7)25(40)36(21)12-10-34-23(38)15-29(31,32)33/h13-14,17-18H,8-12,15-16H2,1-7H3,(H,34,38)/t18-/m1/s1
InChIKeyNOZGPKCNVHOIRD-GOSISDBHSA-N
XLogP5.16
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 118599769
CID 118599769
CID 155535034
CID 155535034
CID 3223043
CID 3223043
CID 118599615
CID 118599615
CID 118599756
CID 118599756
CID 655195
CID 655195
CID 155552723
CID 155552723
CID 118599618
CID 118599618
CID 655547
CID 655547
CID 118599633
CID 118599633
CID 118599716
CID 118599716
CID 3223030
CID 3223030

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70837200) is tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1Cl)OC(C)(C)C(=O)N2CCNC(=O)CC(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is NOZGPKCNVHOIRD-GOSISDBHSA-N. The full InChI is InChI=1S/C29H40ClF3N4O6/c1-17(2)37(18-9-8-11-35(16-18)26(41)43-27(3,4)5)24(39)19-13-21-22(14-20(19)30)42-28(6,7)25(40)36(21)12-10-34-23(38)15-29(31,32)33/h13-14,17-18H,8-12,15-16H2,1-7H3,(H,34,38)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 633.11 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-chloro-2,2-dimethyl-3-oxo-4-[2-(3,3,3-trifluoropropanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70837200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).