tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate

C19H29ClN2O2 — CID 114235474

IUPACtert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC1CCN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C19H29ClN2O2/c1-13-8-7-9-14(20)16(13)21-15-10-11-22(12-19(15,5)6)17(23)24-18(2,3)4/h7-9,15,21H,10-12H2,1-6H3
InChIKeyGJLFHXYDKXYBDH-UHFFFAOYSA-N
MW352.91 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate

tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 114235474) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate
PubChem CID114235474
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Nametert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate
SMILESCc1cccc(Cl)c1NC1CCN(C(=O)OC(C)(C)C)CC1(C)C
InChIInChI=1S/C19H29ClN2O2/c1-13-8-7-9-14(20)16(13)21-15-10-11-22(12-19(15,5)6)17(23)24-18(2,3)4/h7-9,15,21H,10-12H2,1-6H3
InChIKeyGJLFHXYDKXYBDH-UHFFFAOYSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 114235375
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl 3,3-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 114235505
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235518
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-(1-cyclopropyl-4-methylpyrazol-5-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 171506360
3-carbamoyl-4-[[(4R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-ethylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 122684375
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate (CID 114235474) is tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate is Cc1cccc(Cl)c1NC1CCN(C(=O)OC(C)(C)C)CC1(C)C.
What is the InChIKey of tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is GJLFHXYDKXYBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-13-8-7-9-14(20)16(13)21-15-10-11-22(12-19(15,5)6)17(23)24-18(2,3)4/h7-9,15,21H,10-12H2,1-6H3.
What are the key properties of tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 352.91 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 114235474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).