tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate

C18H27ClNO4P — CID 146193694

IUPACtert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1ccc(P(C)(C)=O)cc1Cl
InChIInChI=1S/C18H27ClNO4P/c1-18(2,3)24-17(21)20-9-6-10-23-12-16(20)14-8-7-13(11-15(14)19)25(4,5)22/h7-8,11,16H,6,9-10,12H2,1-5H3
InChIKeyXXCNSBURIVYEKO-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate

tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 146193694) has the molecular formula C18H27ClNO4P and a molecular weight of 387.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
PubChem CID146193694
Molecular FormulaC18H27ClNO4P
Molecular Weight387.84 g/mol
Exact Mass387.14
IUPAC Nametert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1ccc(P(C)(C)=O)cc1Cl
InChIInChI=1S/C18H27ClNO4P/c1-18(2,3)24-17(21)20-9-6-10-23-12-16(20)14-8-7-13(11-15(14)19)25(4,5)22/h7-8,11,16H,6,9-10,12H2,1-5H3
InChIKeyXXCNSBURIVYEKO-UHFFFAOYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250
tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
CID 176939974
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate (CID 146193694) is tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOCC1c1ccc(P(C)(C)=O)cc1Cl.
What is the InChIKey of tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is XXCNSBURIVYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClNO4P/c1-18(2,3)24-17(21)20-9-6-10-23-12-16(20)14-8-7-13(11-15(14)19)25(4,5)22/h7-8,11,16H,6,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 146193694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).