tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate

C18H27ClN2O3 — CID 169123039

IUPACtert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(Cl)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H27ClN2O3/c1-12-11-21(17(22)24-18(2,3)4)9-8-14(12)20-15-7-6-13(19)10-16(15)23-5/h6-7,10,12,14,20H,8-9,11H2,1-5H3/t12-,14-/m1/s1
InChIKeyUEVZIYGMURLINB-TZMCWYRMSA-N
MW354.88 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate (PubChem CID 169123039) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
PubChem CID169123039
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nametert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(Cl)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H27ClN2O3/c1-12-11-21(17(22)24-18(2,3)4)9-8-14(12)20-15-7-6-13(19)10-16(15)23-5/h6-7,10,12,14,20H,8-9,11H2,1-5H3/t12-,14-/m1/s1
InChIKeyUEVZIYGMURLINB-TZMCWYRMSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 125483036
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate (CID 169123039) is tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate is COc1cc(Cl)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate?
The InChIKey is UEVZIYGMURLINB-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-12-11-21(17(22)24-18(2,3)4)9-8-14(12)20-15-7-6-13(19)10-16(15)23-5/h6-7,10,12,14,20H,8-9,11H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate has a molecular weight of 354.88 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169123039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).