tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate

C42H47F2N3O9 — CID 58006051

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc5c(c4)C(=O)OC(C)(C)O5)c3)C3CC3)cc21
InChIInChI=1S/C42H47F2N3O9/c1-40(2,3)56-39(51)45-19-17-30(27-10-7-9-25(21-27)26-11-15-34-31(22-26)37(49)55-41(4,5)53-34)32(24-45)36(48)47(28-12-13-28)29-14-16-35-33(23-29)46(18-8-20-52-6)38(50)42(43,44)54-35/h7,9-11,14-16,21-23,28,30,32H,8,12-13,17-20,24H2,1-6H3/t30-,32+/m1/s1
InChIKeyKZRBPOAHPPPRQB-BHYZAODMSA-N
MW775.85 g/mol
LogP7.53
Rot. Bonds9

About tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate (PubChem CID 58006051) has the molecular formula C42H47F2N3O9 and a molecular weight of 775.85 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate
PubChem CID58006051
Molecular FormulaC42H47F2N3O9
Molecular Weight775.85 g/mol
Exact Mass775.33
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc5c(c4)C(=O)OC(C)(C)O5)c3)C3CC3)cc21
InChIInChI=1S/C42H47F2N3O9/c1-40(2,3)56-39(51)45-19-17-30(27-10-7-9-25(21-27)26-11-15-34-31(22-26)37(49)55-41(4,5)53-34)32(24-45)36(48)47(28-12-13-28)29-14-16-35-33(23-29)46(18-8-20-52-6)38(50)42(43,44)54-35/h7,9-11,14-16,21-23,28,30,32H,8,12-13,17-20,24H2,1-6H3/t30-,32+/m1/s1
InChIKeyKZRBPOAHPPPRQB-BHYZAODMSA-N
XLogP7.53
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate (CID 58006051) is tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc5c(c4)C(=O)OC(C)(C)O5)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is KZRBPOAHPPPRQB-BHYZAODMSA-N. The full InChI is InChI=1S/C42H47F2N3O9/c1-40(2,3)56-39(51)45-19-17-30(27-10-7-9-25(21-27)26-11-15-34-31(22-26)37(49)55-41(4,5)53-34)32(24-45)36(48)47(28-12-13-28)29-14-16-35-33(23-29)46(18-8-20-52-6)38(50)42(43,44)54-35/h7,9-11,14-16,21-23,28,30,32H,8,12-13,17-20,24H2,1-6H3/t30-,32+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 775.85 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58006051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).