tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate

C17H25ClN2O2 — CID 103648698

IUPACtert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25ClN2O2/c1-12-14(18)8-5-9-15(12)19-13-7-6-10-20(11-13)16(21)22-17(2,3)4/h5,8-9,13,19H,6-7,10-11H2,1-4H3
InChIKeyBVZBHYQPHWWIMM-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate

tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate (PubChem CID 103648698) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
PubChem CID103648698
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25ClN2O2/c1-12-14(18)8-5-9-15(12)19-13-7-6-10-20(11-13)16(21)22-17(2,3)4/h5,8-9,13,19H,6-7,10-11H2,1-4H3
InChIKeyBVZBHYQPHWWIMM-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate (CID 103648698) is tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate is Cc1c(Cl)cccc1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate?
The InChIKey is BVZBHYQPHWWIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-12-14(18)8-5-9-15(12)19-13-7-6-10-20(11-13)16(21)22-17(2,3)4/h5,8-9,13,19H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate?
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103648698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).