tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate

C24H35Cl2N3O4 — CID 66975904

IUPACtert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)NC1CCN(CC2OCCN(C(=O)OC(C)(C)C)CC2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H35Cl2N3O4/c1-16(30)27-18-7-9-28(10-8-18)15-22-19(17-5-6-20(25)21(26)13-17)14-29(11-12-32-22)23(31)33-24(2,3)4/h5-6,13,18-19,22H,7-12,14-15H2,1-4H3,(H,27,30)
InChIKeyQNZXDPUSOFRXQF-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975904) has the molecular formula C24H35Cl2N3O4 and a molecular weight of 500.47 g/mol. Its IUPAC name is tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975904
Molecular FormulaC24H35Cl2N3O4
Molecular Weight500.47 g/mol
Exact Mass499.20
IUPAC Nametert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)NC1CCN(CC2OCCN(C(=O)OC(C)(C)C)CC2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H35Cl2N3O4/c1-16(30)27-18-7-9-28(10-8-18)15-22-19(17-5-6-20(25)21(26)13-17)14-29(11-12-32-22)23(31)33-24(2,3)4/h5-6,13,18-19,22H,7-12,14-15H2,1-4H3,(H,27,30)
InChIKeyQNZXDPUSOFRXQF-UHFFFAOYSA-N
XLogP4.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
tert-butyl 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
CID 67123288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (CID 66975904) is tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is CC(=O)NC1CCN(CC2OCCN(C(=O)OC(C)(C)C)CC2c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is QNZXDPUSOFRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2N3O4/c1-16(30)27-18-7-9-28(10-8-18)15-22-19(17-5-6-20(25)21(26)13-17)14-29(11-12-32-22)23(31)33-24(2,3)4/h5-6,13,18-19,22H,7-12,14-15H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 500.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).