tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate

C18H29N3O2 — CID 97175773

IUPACtert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C18H29N3O2/c1-14(16-7-5-6-10-19-16)20-13-15-8-11-21(12-9-15)17(22)23-18(2,3)4/h5-7,10,14-15,20H,8-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLZXZQNVWDODDGZ-AWEZNQCLSA-N
MW319.45 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97175773) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
PubChem CID97175773
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C18H29N3O2/c1-14(16-7-5-6-10-19-16)20-13-15-8-11-21(12-9-15)17(22)23-18(2,3)4/h5-7,10,14-15,20H,8-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLZXZQNVWDODDGZ-AWEZNQCLSA-N
XLogP3.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176060
tert-butyl 3-(1-pyridin-2-ylethoxymethyl)pyrrolidine-1-carboxylate
CID 71633691
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 71969701
N-(cyclopentylmethyl)-1-pyridin-2-ylethanamine
CID 21279046
N-(cyclohexylmethyl)-1-pyridin-2-ylethanamine
CID 21279072
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate (CID 97175773) is tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate is C[C@H](NCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1.
What is the InChIKey of tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LZXZQNVWDODDGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(16-7-5-6-10-19-16)20-13-15-8-11-21(12-9-15)17(22)23-18(2,3)4/h5-7,10,14-15,20H,8-9,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.38, 4 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-2-ylethyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97175773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).