tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

C18H27N3O2 — CID 11695402

IUPACtert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cncc(C3CC3)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-4-7-20(9-10-21)16-11-15(12-19-13-16)14-5-6-14/h11-14H,4-10H2,1-3H3
InChIKeyFMIJWCSMLZPBKA-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 11695402) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID11695402
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cncc(C3CC3)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-4-7-20(9-10-21)16-11-15(12-19-13-16)14-5-6-14/h11-14H,4-10H2,1-3H3
InChIKeyFMIJWCSMLZPBKA-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (CID 11695402) is tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cncc(C3CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is FMIJWCSMLZPBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-4-7-20(9-10-21)16-11-15(12-19-13-16)14-5-6-14/h11-14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11695402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).