acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate

C15H29N3O4 — CID 67155667

IUPACacetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2.C2H4O2/c1-13(2,3)18-12(17)16-8-6-10(7-9-16)4-5-11(14)15;1-2(3)4/h10H,4-9H2,1-3H3,(H3,14,15);1H3,(H,3,4)
InChIKeyRMQHGENGUBXIEF-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.44
Rot. Bonds3

About acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate

acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate (PubChem CID 67155667) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate
PubChem CID67155667
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Nameacetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2.C2H4O2/c1-13(2,3)18-12(17)16-8-6-10(7-9-16)4-5-11(14)15;1-2(3)4/h10H,4-9H2,1-3H3,(H3,14,15);1H3,(H,3,4)
InChIKeyRMQHGENGUBXIEF-UHFFFAOYSA-N
XLogP2.44
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate (CID 67155667) is acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate is CC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate?
The InChIKey is RMQHGENGUBXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.C2H4O2/c1-13(2,3)18-12(17)16-8-6-10(7-9-16)4-5-11(14)15;1-2(3)4/h10H,4-9H2,1-3H3,(H3,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate?
acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 67155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).