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

About tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58005543) has the molecular formula C39H45F2N3O7 and a molecular weight of 705.80 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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate
PubChem CID	58005543
Molecular Formula	C39H45F2N3O7
Molecular Weight	705.80 g/mol
Exact Mass	705.32
IUPAC Name	tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate
SMILES	COCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccc(OC)cc4)c3)C3CC3)cc21
InChI	InChI=1S/C39H45F2N3O7/c1-38(2,3)51-37(47)42-20-18-31(27-9-6-8-26(22-27)25-10-15-30(49-5)16-11-25)32(24-42)35(45)44(28-12-13-28)29-14-17-34-33(23-29)43(19-7-21-48-4)36(46)39(40,41)50-34/h6,8-11,14-17,22-23,28,31-32H,7,12-13,18-21,24H2,1-5H3/t31-,32+/m1/s1
InChIKey	AVPSNURUHBEOTF-ZWXJPIIXSA-N
XLogP	7.25
TPSA	97.85 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate (CID 58005543) is tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)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(-c4ccc(OC)cc4)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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate?

The InChIKey is AVPSNURUHBEOTF-ZWXJPIIXSA-N. The full InChI is InChI=1S/C39H45F2N3O7/c1-38(2,3)51-37(47)42-20-18-31(27-9-6-8-26(22-27)25-10-15-30(49-5)16-11-25)32(24-42)35(45)44(28-12-13-28)29-14-17-34-33(23-29)43(19-7-21-48-4)36(46)39(40,41)50-34/h6,8-11,14-17,22-23,28,31-32H,7,12-13,18-21,24H2,1-5H3/t31-,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-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).