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

C32H45F3N4O8 — CID 58375891

IUPACtert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)NCCN1C(=O)C(C2CCOCC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C32H45F3N4O8/c1-19(2)39(21-8-7-12-37(18-21)30(43)47-31(3,4)5)27(40)22-16-24-25(17-23(22)32(33,34)35)46-26(20-9-14-45-15-10-20)28(41)38(24)13-11-36-29(42)44-6/h16-17,19-21,26H,7-15,18H2,1-6H3,(H,36,42)/t21-,26?/m1/s1
InChIKeyHPZKDTQHBCZPLJ-OSMGYRLQSA-N
MW670.73 g/mol
LogP4.83
Rot. Bonds7

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

tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58375891) has the molecular formula C32H45F3N4O8 and a molecular weight of 670.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID58375891
Molecular FormulaC32H45F3N4O8
Molecular Weight670.73 g/mol
Exact Mass670.32
IUPAC Nametert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOC(=O)NCCN1C(=O)C(C2CCOCC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C32H45F3N4O8/c1-19(2)39(21-8-7-12-37(18-21)30(43)47-31(3,4)5)27(40)22-16-24-25(17-23(22)32(33,34)35)46-26(20-9-14-45-15-10-20)28(41)38(24)13-11-36-29(42)44-6/h16-17,19-21,26H,7-15,18H2,1-6H3,(H,36,42)/t21-,26?/m1/s1
InChIKeyHPZKDTQHBCZPLJ-OSMGYRLQSA-N
XLogP4.83
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58375891) is tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COC(=O)NCCN1C(=O)C(C2CCOCC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is HPZKDTQHBCZPLJ-OSMGYRLQSA-N. The full InChI is InChI=1S/C32H45F3N4O8/c1-19(2)39(21-8-7-12-37(18-21)30(43)47-31(3,4)5)27(40)22-16-24-25(17-23(22)32(33,34)35)46-26(20-9-14-45-15-10-20)28(41)38(24)13-11-36-29(42)44-6/h16-17,19-21,26H,7-15,18H2,1-6H3,(H,36,42)/t21-,26?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 670.73 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58375891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).