4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate

C15H29N3O4 — CID 158672651

IUPAC4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C6H12O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-5(7)8-6(2,3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1-4H3
InChIKeyIEDFSEGUULUBRM-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.44
Rot. Bonds3

About 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate

4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate (PubChem CID 158672651) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate.

Molecular Properties

Compound Name4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate
PubChem CID158672651
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C6H12O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-5(7)8-6(2,3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1-4H3
InChIKeyIEDFSEGUULUBRM-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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Related Compounds

tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
tert-butyl acetate;piperazine-1-carboxylic acid
CID 167582748
3-cyclopentylpropanimidamide
CID 83681795
tert-butyl acetate;cyclopropanamine
CID 174763638
acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
CID 87290176
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl 4-[[[(Z)-3-amino-3-iminoprop-1-enyl]amino]methyl]piperidine-1-carboxylate
CID 155281905
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
CID 87917137

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate?
The IUPAC name of 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate (CID 158672651) is 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate.
What is the SMILES notation for 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate?
The canonical SMILES for 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate is CC(=O)OC(C)(C)C.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate?
The InChIKey is IEDFSEGUULUBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.C6H12O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-5(7)8-6(2,3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1-4H3.
What are the key properties of 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate?
4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate 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 4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate is sourced from PubChem (CID 158672651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).