tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate

C32H39ClN4O6 — CID 123213764

IUPACtert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OCCCCOc3ccc(CCC(=O)NC4(C#N)CC4)cc3Cl)c(C(N)=O)c2)C1
InChIInChI=1S/C32H39ClN4O6/c1-31(2,3)43-30(40)37-18-23(19-37)22-8-10-26(24(17-22)29(35)39)41-14-4-5-15-42-27-9-6-21(16-25(27)33)7-11-28(38)36-32(20-34)12-13-32/h6,8-10,16-17,23H,4-5,7,11-15,18-19H2,1-3H3,(H2,35,39)(H,36,38)
InChIKeyCDPOINBPKXBHCV-UHFFFAOYSA-N
MW611.14 g/mol
LogP5.12
Rot. Bonds13

About tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate

tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate (PubChem CID 123213764) has the molecular formula C32H39ClN4O6 and a molecular weight of 611.14 g/mol. Its IUPAC name is tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate
PubChem CID123213764
Molecular FormulaC32H39ClN4O6
Molecular Weight611.14 g/mol
Exact Mass610.26
IUPAC Nametert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OCCCCOc3ccc(CCC(=O)NC4(C#N)CC4)cc3Cl)c(C(N)=O)c2)C1
InChIInChI=1S/C32H39ClN4O6/c1-31(2,3)43-30(40)37-18-23(19-37)22-8-10-26(24(17-22)29(35)39)41-14-4-5-15-42-27-9-6-21(16-25(27)33)7-11-28(38)36-32(20-34)12-13-32/h6,8-10,16-17,23H,4-5,7,11-15,18-19H2,1-3H3,(H2,35,39)(H,36,38)
InChIKeyCDPOINBPKXBHCV-UHFFFAOYSA-N
XLogP5.12
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
3-(4-chlorophenyl)-N-(1-cyanocyclopentyl)propanamide
CID 78830459
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
CID 129164747
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate (CID 123213764) is tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OCCCCOc3ccc(CCC(=O)NC4(C#N)CC4)cc3Cl)c(C(N)=O)c2)C1.
What is the InChIKey of tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate?
The InChIKey is CDPOINBPKXBHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O6/c1-31(2,3)43-30(40)37-18-23(19-37)22-8-10-26(24(17-22)29(35)39)41-14-4-5-15-42-27-9-6-21(16-25(27)33)7-11-28(38)36-32(20-34)12-13-32/h6,8-10,16-17,23H,4-5,7,11-15,18-19H2,1-3H3,(H2,35,39)(H,36,38).
What are the key properties of tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate?
tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate has a molecular weight of 611.14 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-carbamoyl-4-[4-[2-chloro-4-[3-[(1-cyanocyclopropyl)amino]-3-oxopropyl]phenoxy]butoxy]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 123213764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).