acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate

C21H32ClNO7 — CID 159160322

IUPACacetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate
SMILESC#CCCC(OC(C)=O)C1CN(C(=O)OC(C)(C)C)CCC1OC(C)=O.CC(=O)Cl
InChIInChI=1S/C19H29NO6.C2H3ClO/c1-7-8-9-16(24-13(2)21)15-12-20(18(23)26-19(4,5)6)11-10-17(15)25-14(3)22;1-2(3)4/h1,15-17H,8-12H2,2-6H3;1H3
InChIKeyKKKFATFYWSEICD-UHFFFAOYSA-N
MW445.94 g/mol
LogP3.29
Rot. Bonds5

About acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate

acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate (PubChem CID 159160322) has the molecular formula C21H32ClNO7 and a molecular weight of 445.94 g/mol. Its IUPAC name is acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameacetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate
PubChem CID159160322
Molecular FormulaC21H32ClNO7
Molecular Weight445.94 g/mol
Exact Mass445.19
IUPAC Nameacetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate
SMILESC#CCCC(OC(C)=O)C1CN(C(=O)OC(C)(C)C)CCC1OC(C)=O.CC(=O)Cl
InChIInChI=1S/C19H29NO6.C2H3ClO/c1-7-8-9-16(24-13(2)21)15-12-20(18(23)26-19(4,5)6)11-10-17(15)25-14(3)22;1-2(3)4/h1,15-17H,8-12H2,2-6H3;1H3
InChIKeyKKKFATFYWSEICD-UHFFFAOYSA-N
XLogP3.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)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

tert-butyl 4-acetyloxy-3-[5-(methoxymethoxy)pentan-2-yl]piperidine-1-carboxylate
CID 70008509
tert-butyl 3-(1-methoxypent-4-ynyl)-4-oxopiperidine-1-carboxylate
CID 23553895
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-oxo-3-pent-4-ynoylpiperidine-1-carboxylate;pent-4-ynoyl chloride
CID 157375996
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl 3-amino-4-ethoxypiperidine-1-carboxylate
CID 75355534
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate?
The IUPAC name of acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate (CID 159160322) is acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate.
What is the SMILES notation for acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate?
The canonical SMILES for acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate is C#CCCC(OC(C)=O)C1CN(C(=O)OC(C)(C)C)CCC1OC(C)=O.CC(=O)Cl.
What is the InChIKey of acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate?
The InChIKey is KKKFATFYWSEICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6.C2H3ClO/c1-7-8-9-16(24-13(2)21)15-12-20(18(23)26-19(4,5)6)11-10-17(15)25-14(3)22;1-2(3)4/h1,15-17H,8-12H2,2-6H3;1H3.
What are the key properties of acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate?
acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate has a molecular weight of 445.94 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;tert-butyl 4-acetyloxy-3-(1-acetyloxypent-4-ynyl)piperidine-1-carboxylate is sourced from PubChem (CID 159160322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).