tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate

C25H41N3O7 — CID 70094884

IUPACtert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CO)CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C25H41N3O7/c1-5-34-23(32)20(17-29)15-26-22(31)19-7-6-12-28(16-19)21(30)9-8-18-10-13-27(14-11-18)24(33)35-25(2,3)4/h8-9,18-20,29H,5-7,10-17H2,1-4H3,(H,26,31)/b9-8+/t19-,20?/m1/s1
InChIKeyPQPRNYWBDRTSIM-BHZISIFRSA-N
MW495.62 g/mol
LogP1.72
Rot. Bonds8

About tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 70094884) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID70094884
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Nametert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CO)CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C25H41N3O7/c1-5-34-23(32)20(17-29)15-26-22(31)19-7-6-12-28(16-19)21(30)9-8-18-10-13-27(14-11-18)24(33)35-25(2,3)4/h8-9,18-20,29H,5-7,10-17H2,1-4H3,(H,26,31)/b9-8+/t19-,20?/m1/s1
InChIKeyPQPRNYWBDRTSIM-BHZISIFRSA-N
XLogP1.72
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092803
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
tert-butyl 4-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
tert-butyl 4-[(E)-3-[(3R)-3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094693
3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid
CID 70093789
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
(2S)-2-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]-3-phenylbutanoic acid
CID 70095559
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
ethyl (3S)-3-[[(2R)-2-hydroxypentyl]carbamoyl]piperidine-1-carboxylate
CID 124590693
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 70094884) is tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate is CCOC(=O)C(CO)CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is PQPRNYWBDRTSIM-BHZISIFRSA-N. The full InChI is InChI=1S/C25H41N3O7/c1-5-34-23(32)20(17-29)15-26-22(31)19-7-6-12-28(16-19)21(30)9-8-18-10-13-27(14-11-18)24(33)35-25(2,3)4/h8-9,18-20,29H,5-7,10-17H2,1-4H3,(H,26,31)/b9-8+/t19-,20?/m1/s1.
What are the key properties of tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 70094884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).