tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate

C38H43F2N3O6 — CID 58005694

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cc(F)ccc4F)c3)C3CC3)cc21
InChIInChI=1S/C38H43F2N3O6/c1-38(2,3)49-37(46)41-17-15-29(24-7-5-8-25(19-24)30-20-26(39)9-13-32(30)40)31(22-41)36(45)43(27-10-11-27)28-12-14-34-33(21-28)42(16-6-18-47-4)35(44)23-48-34/h5,7-9,12-14,19-21,27,29,31H,6,10-11,15-18,22-23H2,1-4H3/t29-,31+/m1/s1
InChIKeySKDGJTYWDBUBMY-VEEOACQBSA-N
MW675.77 g/mol
LogP6.93
Rot. Bonds9

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58005694) has the molecular formula C38H43F2N3O6 and a molecular weight of 675.77 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate
PubChem CID58005694
Molecular FormulaC38H43F2N3O6
Molecular Weight675.77 g/mol
Exact Mass675.31
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cc(F)ccc4F)c3)C3CC3)cc21
InChIInChI=1S/C38H43F2N3O6/c1-38(2,3)49-37(46)41-17-15-29(24-7-5-8-25(19-24)30-20-26(39)9-13-32(30)40)31(22-41)36(45)43(27-10-11-27)28-12-14-34-33(21-28)42(16-6-18-47-4)35(44)23-48-34/h5,7-9,12-14,19-21,27,29,31H,6,10-11,15-18,22-23H2,1-4H3/t29-,31+/m1/s1
InChIKeySKDGJTYWDBUBMY-VEEOACQBSA-N
XLogP6.93
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate (CID 58005694) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cc(F)ccc4F)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate?
The InChIKey is SKDGJTYWDBUBMY-VEEOACQBSA-N. The full InChI is InChI=1S/C38H43F2N3O6/c1-38(2,3)49-37(46)41-17-15-29(24-7-5-8-25(19-24)30-20-26(39)9-13-32(30)40)31(22-41)36(45)43(27-10-11-27)28-12-14-34-33(21-28)42(16-6-18-47-4)35(44)23-48-34/h5,7-9,12-14,19-21,27,29,31H,6,10-11,15-18,22-23H2,1-4H3/t29-,31+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 675.77 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2,5-difluorophenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).