tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate

C18H29N3O2 — CID 103982627

IUPACtert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
SMILESC[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
InChIInChI=1S/C18H29N3O2/c1-14(15-7-5-10-19-13-15)20-16-8-6-11-21(12-9-16)17(22)23-18(2,3)4/h5,7,10,13-14,16,20H,6,8-9,11-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyKABVOUBJMLCTBE-LBAUFKAWSA-N
MW319.45 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate

tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate (PubChem CID 103982627) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
PubChem CID103982627
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
SMILESC[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
InChIInChI=1S/C18H29N3O2/c1-14(15-7-5-10-19-13-15)20-16-8-6-11-21(12-9-16)17(22)23-18(2,3)4/h5,7,10,13-14,16,20H,6,8-9,11-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyKABVOUBJMLCTBE-LBAUFKAWSA-N
XLogP3.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(1S)-1-pyridin-3-ylethyl]amino]piperidin-1-yl]ethanone
CID 78950814
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tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
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4-[[(1S)-1-pyridin-3-ylethyl]amino]piperidine-1-carboxamide
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tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
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tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
CID 102613499
N-[(1S)-1-pyridin-3-ylethyl]cyclopropanamine
CID 26385082
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate
CID 107094045
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl 4-[1-(furan-3-yl)ethylamino]piperidine-1-carboxylate
CID 103778464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate (CID 103982627) is tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate is C[C@H](NC1CCCN(C(=O)OC(C)(C)C)CC1)c1cccnc1.
What is the InChIKey of tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate?
The InChIKey is KABVOUBJMLCTBE-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(15-7-5-10-19-13-15)20-16-8-6-11-21(12-9-16)17(22)23-18(2,3)4/h5,7,10,13-14,16,20H,6,8-9,11-12H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate?
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 103982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).