butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

C21H35N3O4 — CID 70092628

IUPACbutyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1
InChIInChI=1S/C21H35N3O4/c1-2-3-15-28-20(26)10-13-23-21(27)18-5-4-14-24(16-18)19(25)7-6-17-8-11-22-12-9-17/h6-7,17-18,22H,2-5,8-16H2,1H3,(H,23,27)/b7-6+/t18-/m1/s1
InChIKeyMCGVSYWRVFLEME-IPLHWJFFSA-N
MW393.53 g/mol
LogP1.63
Rot. Bonds9

About butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate

butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 70092628) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
PubChem CID70092628
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Namebutyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1
InChIInChI=1S/C21H35N3O4/c1-2-3-15-28-20(26)10-13-23-21(27)18-5-4-14-24(16-18)19(25)7-6-17-8-11-22-12-9-17/h6-7,17-18,22H,2-5,8-16H2,1H3,(H,23,27)/b7-6+/t18-/m1/s1
InChIKeyMCGVSYWRVFLEME-IPLHWJFFSA-N
XLogP1.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 70111531
ethyl 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoate
CID 70180329
pentadecyl 3-(cyclohexanecarbonylamino)propanoate
CID 91741547
methyl 3-[(1-butanoylpiperidine-3-carbonyl)amino]propanoate
CID 60527593
3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
CID 86758041
N-butyl-1-(piperidine-2-carbonyl)piperidine-3-carboxamide
CID 119311468
tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
CID 18738194
methyl 3-(butylcarbamoyl)piperidine-1-carboxylate
CID 110754259
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
CID 70094187
benzyl 3-[[1-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 10047813

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate (CID 70092628) is butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is CCCCOC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1.
What is the InChIKey of butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
The InChIKey is MCGVSYWRVFLEME-IPLHWJFFSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-2-3-15-28-20(26)10-13-23-21(27)18-5-4-14-24(16-18)19(25)7-6-17-8-11-22-12-9-17/h6-7,17-18,22H,2-5,8-16H2,1H3,(H,23,27)/b7-6+/t18-/m1/s1.
What are the key properties of butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate?
butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 393.53 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 70092628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).