tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

C16H26N2O2 — CID 135292949

IUPACtert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1=CC=C(N)CC1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12/h7,9,14H,4-6,8,10-11,17H2,1-3H3
InChIKeyAKJQLKYZQCEWNQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate

tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (PubChem CID 135292949) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
PubChem CID135292949
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1=CC=C(N)CC1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12/h7,9,14H,4-6,8,10-11,17H2,1-3H3
InChIKeyAKJQLKYZQCEWNQ-UHFFFAOYSA-N
XLogP3.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 148008303
Tert-butyl 4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate
CID 155572369
tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164673220
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CID 54132732
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tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
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tert-butyl 4-(aminomethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
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Tert-butyl 2-(1,2-dihydropyridin-4-yl)piperidine-1-carboxylate
CID 68726050
tert-butyl N-[(3E)-4-piperidin-1-ylcyclooct-3-en-1-yl]carbamate
CID 69738883
tert-butyl N-(4-piperidin-1-ylcyclooct-3-en-1-yl)carbamate
CID 69738887
4-(Boc-amino)-1-cycloocten-1-yl piperidine
CID 69738889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate (CID 135292949) is tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C1=CC=C(N)CC1.
What is the InChIKey of tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is AKJQLKYZQCEWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12/h7,9,14H,4-6,8,10-11,17H2,1-3H3.
What are the key properties of tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate?
tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminocyclohexa-1,3-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 135292949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).