tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H37N3O4 — CID 58610730

IUPACtert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H37N3O4/c1-25(2,3)32-24(30)28-18-20-16-21(28)17-27(20)23(29)19-8-10-22(11-9-19)31-15-7-14-26-12-5-4-6-13-26/h8-11,20-21H,4-7,12-18H2,1-3H3/t20?,21-/m0/s1
InChIKeyKANWZVBOTALJNO-LBAQZLPGSA-N
MW443.59 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58610730) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58610730
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H37N3O4/c1-25(2,3)32-24(30)28-18-20-16-21(28)17-27(20)23(29)19-8-10-22(11-9-19)31-15-7-14-26-12-5-4-6-13-26/h8-11,20-21H,4-7,12-18H2,1-3H3/t20?,21-/m0/s1
InChIKeyKANWZVBOTALJNO-LBAQZLPGSA-N
XLogP3.78
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate
CID 90928404
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
CID 118987596
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58610730) is tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KANWZVBOTALJNO-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-25(2,3)32-24(30)28-18-20-16-21(28)17-27(20)23(29)19-8-10-22(11-9-19)31-15-7-14-26-12-5-4-6-13-26/h8-11,20-21H,4-7,12-18H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).