acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C35H51ClN6O6 — CID 160656647

IUPACacetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)Cl.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C17H23N3O3.C16H25N3O2.C2H3ClO/c1-17(2,3)23-16(22)19-10-6-7-12(11-19)20-14-9-5-4-8-13(14)18-15(20)21;1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17;1-2(3)4/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21);4-5,8-9,12,18H,6-7,10-11,17H2,1-3H3;1H3/t2*12-;/m11./s1
InChIKeyRLDFAWJAIBSGCP-IUWNWRFPSA-N
MW687.28 g/mol
LogP6.75
Rot. Bonds3

About acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 160656647) has the molecular formula C35H51ClN6O6 and a molecular weight of 687.28 g/mol. Its IUPAC name is acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameacetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID160656647
Molecular FormulaC35H51ClN6O6
Molecular Weight687.28 g/mol
Exact Mass686.36
IUPAC Nameacetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)Cl.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C17H23N3O3.C16H25N3O2.C2H3ClO/c1-17(2,3)23-16(22)19-10-6-7-12(11-19)20-14-9-5-4-8-13(14)18-15(20)21;1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17;1-2(3)4/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21);4-5,8-9,12,18H,6-7,10-11,17H2,1-3H3;1H3/t2*12-;/m11./s1
InChIKeyRLDFAWJAIBSGCP-IUWNWRFPSA-N
XLogP6.75
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)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 (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
CID 11999570
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 25192945
tert-butyl 4-[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 59292588
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine
CID 157426899
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 160656647) is acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(=O)Cl.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is RLDFAWJAIBSGCP-IUWNWRFPSA-N. The full InChI is InChI=1S/C17H23N3O3.C16H25N3O2.C2H3ClO/c1-17(2,3)23-16(22)19-10-6-7-12(11-19)20-14-9-5-4-8-13(14)18-15(20)21;1-16(2,3)21-15(20)19-10-6-7-12(11-19)18-14-9-5-4-8-13(14)17;1-2(3)4/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21);4-5,8-9,12,18H,6-7,10-11,17H2,1-3H3;1H3/t2*12-;/m11./s1.
What are the key properties of acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 687.28 g/mol, XLogP of 6.75, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160656647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).