tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate

C18H25ClN2O4 — CID 175704250

IUPACtert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)Nc1ccc(Cl)c([C@@H]2COCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25ClN2O4/c1-12(22)20-13-6-7-15(19)14(10-13)16-11-24-9-5-8-21(16)17(23)25-18(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyPZNHAXWJPWDNRI-INIZCTEOSA-N
MW368.86 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 175704250) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID175704250
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nametert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)Nc1ccc(Cl)c([C@@H]2COCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25ClN2O4/c1-12(22)20-13-6-7-15(19)14(10-13)16-11-24-9-5-8-21(16)17(23)25-18(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyPZNHAXWJPWDNRI-INIZCTEOSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
CID 155776794
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
CID 146193694
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
N-[4-chloro-3-[(3R)-1,4-oxazepan-3-yl]phenyl]acetamide
CID 175704077
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
CID 146193622
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
CID 172791038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate (CID 175704250) is tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate is CC(=O)Nc1ccc(Cl)c([C@@H]2COCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is PZNHAXWJPWDNRI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-12(22)20-13-6-7-15(19)14(10-13)16-11-24-9-5-8-21(16)17(23)25-18(2,3)4/h6-7,10,16H,5,8-9,11H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175704250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).