tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate

C30H33ClN2O5 — CID 146619521

IUPACtert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1
InChIInChI=1S/C30H33ClN2O5/c1-30(2,3)38-29(35)33-17-24(18-33)28(34)32-16-23-14-15-25(36-19-21-10-6-4-7-11-21)27(26(23)31)37-20-22-12-8-5-9-13-22/h4-15,24H,16-20H2,1-3H3,(H,32,34)
InChIKeyXZOCOSCBROTQQN-UHFFFAOYSA-N
MW537.06 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate (PubChem CID 146619521) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate
PubChem CID146619521
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC Nametert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1
InChIInChI=1S/C30H33ClN2O5/c1-30(2,3)38-29(35)33-17-24(18-33)28(34)32-16-23-14-15-25(36-19-21-10-6-4-7-11-21)27(26(23)31)37-20-22-12-8-5-9-13-22/h4-15,24H,16-20H2,1-3H3,(H,32,34)
InChIKeyXZOCOSCBROTQQN-UHFFFAOYSA-N
XLogP5.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159173497
tert-butyl (3R)-3-[2-[2-chloro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159173498
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate (CID 146619521) is tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2Cl)C1.
What is the InChIKey of tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is XZOCOSCBROTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-30(2,3)38-29(35)33-17-24(18-33)28(34)32-16-23-14-15-25(36-19-21-10-6-4-7-11-21)27(26(23)31)37-20-22-12-8-5-9-13-22/h4-15,24H,16-20H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-chloro-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 537.06 g/mol, XLogP of 5.98, 9 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-3,4-bis(phenylmethoxy)phenyl]methylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 146619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).