prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate

C17H29N3O5 — CID 108558940

IUPACprop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O5/c1-5-12-24-16(23)20-10-7-13(8-11-20)19-14(21)6-9-18-15(22)25-17(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,22)(H,19,21)
InChIKeyZRKVFXFVYATBBI-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.80
Rot. Bonds6

About prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate

prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate (PubChem CID 108558940) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate
PubChem CID108558940
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Nameprop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O5/c1-5-12-24-16(23)20-10-7-13(8-11-20)19-14(21)6-9-18-15(22)25-17(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,22)(H,19,21)
InChIKeyZRKVFXFVYATBBI-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enyl 4-(2-methylpropanoylamino)piperidine-1-carboxylate
CID 108563023
Prop-2-enyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563151
Allyl 4-(methylamino)piperidine-1-carboxylate
CID 45089444
Tert-butyl 4-[5-(prop-2-enoxycarbonylamino)pentanoyl]piperazine-1-carboxylate
CID 54163832
ethyl (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(prop-2-enoxycarbonylamino)piperidine-1-carboxylate
CID 57804502
Ethyl (3S,4R)-4-[(tert-butoxycarbonyl)amino}-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58074870
prop-2-enyl N-(1-methylpiperidin-4-yl)carbamate
CID 58676225
prop-2-enyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate
CID 70111314
Prop-2-enyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-5-oxopiperazine-1-carboxylate
CID 70111315
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
CID 76687453
prop-2-enyl N-methyl-N-piperidin-4-ylcarbamate
CID 85957091
tert-Butyl 4-(((allyloxy)carbonyl)amino)piperidine-1-carboxylate
CID 108485011

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate (CID 108558940) is prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate is C=CCOC(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate?
The InChIKey is ZRKVFXFVYATBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-5-12-24-16(23)20-10-7-13(8-11-20)19-14(21)6-9-18-15(22)25-17(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,22)(H,19,21).
What are the key properties of prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate?
prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).