tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal

C25H42N2O3 — CID 143729748

IUPACtert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1
InChIKeyDRHNNVQUAFZCJD-ABWBNSIKSA-N
MW418.62 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal

tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal (PubChem CID 143729748) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
PubChem CID143729748
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Nametert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1
InChIKeyDRHNNVQUAFZCJD-ABWBNSIKSA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The IUPAC name of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal (CID 143729748) is tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal.
What is the SMILES notation for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The canonical SMILES for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal is C=C/C=C\C(=C)CC=O.CC1CC[C@H](CCN(C)C2CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
The InChIKey is DRHNNVQUAFZCJD-ABWBNSIKSA-N. The full InChI is InChI=1S/C17H32N2O2.C8H10O/c1-13-6-7-15(10-11-18(5)14-8-9-14)19(12-13)16(20)21-17(2,3)4;1-3-4-5-8(2)6-7-9/h13-15H,6-12H2,1-5H3;3-5,7H,1-2,6H2/b;5-4-/t13?,15-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal?
tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal has a molecular weight of 418.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal is sourced from PubChem (CID 143729748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).