benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate

C21H21Cl2FN2O3 — CID 164862844

IUPACbenzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(CCl)NC1(c2ccc(Cl)cc2F)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c22-13-19(27)25-21(17-7-6-16(23)12-18(17)24)8-10-26(11-9-21)20(28)29-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,27)
InChIKeyDSBWHGKJADNQBZ-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.46
Rot. Bonds5

About benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate

benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate (PubChem CID 164862844) has the molecular formula C21H21Cl2FN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
PubChem CID164862844
Molecular FormulaC21H21Cl2FN2O3
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Namebenzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(CCl)NC1(c2ccc(Cl)cc2F)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c22-13-19(27)25-21(17-7-6-16(23)12-18(17)24)8-10-26(11-9-21)20(28)29-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,27)
InChIKeyDSBWHGKJADNQBZ-UHFFFAOYSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 56763739
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
ethyl N-[1-(4-chloro-2-fluorophenyl)cyclopropyl]carbamate
CID 110479350
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725
benzyl 4-fluoro-6-hydroxy-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594996
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate (CID 164862844) is benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate is O=C(CCl)NC1(c2ccc(Cl)cc2F)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is DSBWHGKJADNQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O3/c22-13-19(27)25-21(17-7-6-16(23)12-18(17)24)8-10-26(11-9-21)20(28)29-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,27).
What are the key properties of benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate?
benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 164862844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).