tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate

C20H29ClN2O4 — CID 155776794

IUPACtert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
SMILESCC1OCC1Nc1ccc(C2COCCCN2C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4/c1-13-17(11-26-13)22-14-6-7-15(16(21)10-14)18-12-25-9-5-8-23(18)19(24)27-20(2,3)4/h6-7,10,13,17-18,22H,5,8-9,11-12H2,1-4H3
InChIKeyDMXLRQHHYWNISN-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate

tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate (PubChem CID 155776794) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
PubChem CID155776794
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
SMILESCC1OCC1Nc1ccc(C2COCCCN2C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4/c1-13-17(11-26-13)22-14-6-7-15(16(21)10-14)18-12-25-9-5-8-23(18)19(24)27-20(2,3)4/h6-7,10,13,17-18,22H,5,8-9,11-12H2,1-4H3
InChIKeyDMXLRQHHYWNISN-UHFFFAOYSA-N
XLogP4.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250
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tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
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CID 176939974
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl (3S)-3-[4-[(4-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]morpholine-4-carboxylate
CID 172791038
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate (CID 155776794) is tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate is CC1OCC1Nc1ccc(C2COCCCN2C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is DMXLRQHHYWNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-13-17(11-26-13)22-14-6-7-15(16(21)10-14)18-12-25-9-5-8-23(18)19(24)27-20(2,3)4/h6-7,10,13,17-18,22H,5,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 155776794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).