tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate

C26H39N3O5 — CID 76677233

IUPACtert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
SMILESCOc1cccc(OC2CC(C(=O)N3CCCN(C4CCC4)CC3)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-18-22(33-21-11-6-10-20(16-21)32-4)17-23(29)24(30)28-13-7-12-27(14-15-28)19-8-5-9-19/h6,10-11,16,19,22-23H,5,7-9,12-15,17-18H2,1-4H3
InChIKeyPKCGCERDLSMUSN-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate

tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate (PubChem CID 76677233) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
PubChem CID76677233
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
SMILESCOc1cccc(OC2CC(C(=O)N3CCCN(C4CCC4)CC3)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-18-22(33-21-11-6-10-20(16-21)32-4)17-23(29)24(30)28-13-7-12-27(14-15-28)19-8-5-9-19/h6,10-11,16,19,22-23H,5,7-9,12-15,17-18H2,1-4H3
InChIKeyPKCGCERDLSMUSN-UHFFFAOYSA-N
XLogP3.54
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate (CID 76677233) is tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate is COc1cccc(OC2CC(C(=O)N3CCCN(C4CCC4)CC3)N(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is PKCGCERDLSMUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-26(2,3)34-25(31)29-18-22(33-21-11-6-10-20(16-21)32-4)17-23(29)24(30)28-13-7-12-27(14-15-28)19-8-5-9-19/h6,10-11,16,19,22-23H,5,7-9,12-15,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).