tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate

C24H37N3O4 — CID 134189016

IUPACtert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
SMILESCC1=CC/C(=C\NCC2CN(C(=O)OC(C)(C)C)C2)C=C1C(=O)NCCOCC1CC1
InChIInChI=1S/C24H37N3O4/c1-17-5-6-19(11-21(17)22(28)26-9-10-30-16-18-7-8-18)12-25-13-20-14-27(15-20)23(29)31-24(2,3)4/h5,11-12,18,20,25H,6-10,13-16H2,1-4H3,(H,26,28)/b19-12+
InChIKeyUQODRCMPATVGIN-XDHOZWIPSA-N
MW431.58 g/mol
LogP3.15
Rot. Bonds9

About tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 134189016) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
PubChem CID134189016
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
SMILESCC1=CC/C(=C\NCC2CN(C(=O)OC(C)(C)C)C2)C=C1C(=O)NCCOCC1CC1
InChIInChI=1S/C24H37N3O4/c1-17-5-6-19(11-21(17)22(28)26-9-10-30-16-18-7-8-18)12-25-13-20-14-27(15-20)23(29)31-24(2,3)4/h5,11-12,18,20,25H,6-10,13-16H2,1-4H3,(H,26,28)/b19-12+
InChIKeyUQODRCMPATVGIN-XDHOZWIPSA-N
XLogP3.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate (CID 134189016) is tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate is CC1=CC/C(=C\NCC2CN(C(=O)OC(C)(C)C)C2)C=C1C(=O)NCCOCC1CC1.
What is the InChIKey of tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is UQODRCMPATVGIN-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-17-5-6-19(11-21(17)22(28)26-9-10-30-16-18-7-8-18)12-25-13-20-14-27(15-20)23(29)31-24(2,3)4/h5,11-12,18,20,25H,6-10,13-16H2,1-4H3,(H,26,28)/b19-12+.
What are the key properties of tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 134189016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).