tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate

C14H23Cl3N2O4 — CID 143793103

IUPACtert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23Cl3N2O4/c1-9-5-10(18-11(20)22-8-14(15,16)17)7-19(6-9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,20)/t9-,10+/m0/s1
InChIKeyPFEJVOKKKWIKCX-VHSXEESVSA-N
MW389.71 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 143793103) has the molecular formula C14H23Cl3N2O4 and a molecular weight of 389.71 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID143793103
Molecular FormulaC14H23Cl3N2O4
Molecular Weight389.71 g/mol
Exact Mass388.07
IUPAC Nametert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23Cl3N2O4/c1-9-5-10(18-11(20)22-8-14(15,16)17)7-19(6-9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,20)/t9-,10+/m0/s1
InChIKeyPFEJVOKKKWIKCX-VHSXEESVSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-5-(propylamino)piperidine-1-carboxylate
CID 83990962
tert-butyl 3-(cyclopropylmethylamino)-5-methylpiperidine-1-carboxylate
CID 83996404
tert-butyl (3S)-3-[(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
CID 146609548
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 11395541
tert-butyl (3R,5S)-3-amino-5-methylpiperidine-1-carboxylate
CID 67986310
tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
methyl 3-(methoxycarbonylamino)-5-methylpiperidine-1-carboxylate
CID 112543137
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl N-[1-(4-imino-2-methylpent-2-en-3-yl)-5-methylpiperidin-3-yl]carbamate
CID 123157765
methyl N-(1-carbamoyl-5-methylpiperidin-3-yl)carbamate
CID 112543161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate (CID 143793103) is tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate is C[C@H]1C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is PFEJVOKKKWIKCX-VHSXEESVSA-N. The full InChI is InChI=1S/C14H23Cl3N2O4/c1-9-5-10(18-11(20)22-8-14(15,16)17)7-19(6-9)12(21)23-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,20)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 389.71 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-methyl-5-(2,2,2-trichloroethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 143793103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).