tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate

C20H27Cl2NO3 — CID 86722611

IUPACtert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(OC2CCCC2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2NO3/c1-20(2,3)26-19(24)23-11-14(12-23)18(25-15-6-4-5-7-15)13-8-9-16(21)17(22)10-13/h8-10,14-15,18H,4-7,11-12H2,1-3H3
InChIKeyLCMOZNDOKKORJR-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate (PubChem CID 86722611) has the molecular formula C20H27Cl2NO3 and a molecular weight of 400.35 g/mol. Its IUPAC name is tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
PubChem CID86722611
Molecular FormulaC20H27Cl2NO3
Molecular Weight400.35 g/mol
Exact Mass399.14
IUPAC Nametert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(OC2CCCC2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2NO3/c1-20(2,3)26-19(24)23-11-14(12-23)18(25-15-6-4-5-7-15)13-8-9-16(21)17(22)10-13/h8-10,14-15,18H,4-7,11-12H2,1-3H3
InChIKeyLCMOZNDOKKORJR-UHFFFAOYSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 70166665
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate (CID 86722611) is tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(OC2CCCC2)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate?
The InChIKey is LCMOZNDOKKORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2NO3/c1-20(2,3)26-19(24)23-11-14(12-23)18(25-15-6-4-5-7-15)13-8-9-16(21)17(22)10-13/h8-10,14-15,18H,4-7,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate has a molecular weight of 400.35 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 86722611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).