tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate

C21H34N2O3 — CID 139380619

IUPACtert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate
SMILESCC1=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC=C(OC(C)C)C(N)=C1
InChIInChI=1S/C21H34N2O3/c1-14(2)25-19-8-7-17(15(3)13-18(19)22)16-9-11-23(12-10-16)20(24)26-21(4,5)6/h8,13-14,16H,7,9-12,22H2,1-6H3
InChIKeyJXXIYISTJRTQQY-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate (PubChem CID 139380619) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate
PubChem CID139380619
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate
SMILESCC1=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC=C(OC(C)C)C(N)=C1
InChIInChI=1S/C21H34N2O3/c1-14(2)25-19-8-7-17(15(3)13-18(19)22)16-9-11-23(12-10-16)20(24)26-21(4,5)6/h8,13-14,16H,7,9-12,22H2,1-6H3
InChIKeyJXXIYISTJRTQQY-UHFFFAOYSA-N
XLogP4.51
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate (CID 139380619) is tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate is CC1=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC=C(OC(C)C)C(N)=C1.
What is the InChIKey of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate?
The InChIKey is JXXIYISTJRTQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-14(2)25-19-8-7-17(15(3)13-18(19)22)16-9-11-23(12-10-16)20(24)26-21(4,5)6/h8,13-14,16H,7,9-12,22H2,1-6H3.
What are the key properties of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxycyclohepta-1,3,5-trien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).