tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate

C26H50N6O4 — CID 157228281

IUPACtert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN)CC1.CC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1
InChIInChI=1S/C13H24N4O2.C13H26N2O2/c1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14;1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3;11H,4-10,14H2,1-3H3
InChIKeyATUOXLBFCDFTPK-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate

tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate (PubChem CID 157228281) has the molecular formula C26H50N6O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate
PubChem CID157228281
Molecular FormulaC26H50N6O4
Molecular Weight510.72 g/mol
Exact Mass510.39
IUPAC Nametert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN)CC1.CC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1
InChIInChI=1S/C13H24N4O2.C13H26N2O2/c1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14;1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3;11H,4-10,14H2,1-3H3
InChIKeyATUOXLBFCDFTPK-UHFFFAOYSA-N
XLogP6.10
TPSA133.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-Boc-N'-Boc-4,4'-bipiperidine
CID 44523441
tert-Butyl (3S)-3-(2-aminoethyl)piperidine-1-carboxylate
CID 1514256
Tert-butyl 3-(2-aminoethyl)piperidine-1-carboxylate
CID 5001227
4,4'-Bipiperidine, 1-boc protected
CID 11747599
Tert-butyl (4,4'-bipiperidine)-1-carboxylate hydrochloride
CID 19349778
tert-Butyl 4-(3-aminopropyl)piperidine-1-carboxylate
CID 22990164
4-Piperidin-4-ylmethyl-piperidine-1-carboxylic acid t-butyl ester
CID 49761197
Tert-butyl 4-[2-(piperidin-4-yl)ethyl]piperidine-1-carboxylate hydrochloride
CID 57421848
Tert-butyl 4-(piperidin-3-yl)piperidine-1-carboxylate
CID 82379479
Tert-butyl 3-(piperidin-4-yl)piperidine-1-carboxylate
CID 82379481
Tert-butyl 4-(3-(piperidin-4-yl)propyl)piperazine-1-carboxylate
CID 165655223
Tert-butyl 4-(3-(piperazin-1-yl)propyl)piperidine-1-carboxylate
CID 165881318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate (CID 157228281) is tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCN)CC1.CC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate?
The InChIKey is ATUOXLBFCDFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.C13H26N2O2/c1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14;1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-4-8-14/h11H,4-10H2,1-3H3;11H,4-10,14H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate has a molecular weight of 510.72 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 157228281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).