methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

C12H22N2O4 — CID 96884692

IUPACmethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-9-5-6-13-7-8(9)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyJZMRLHYTQICGLN-BDAKNGLRSA-N
MW258.32 g/mol
LogP0.66
Rot. Bonds2

About methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate

methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (PubChem CID 96884692) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
PubChem CID96884692
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-9-5-6-13-7-8(9)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyJZMRLHYTQICGLN-BDAKNGLRSA-N
XLogP0.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-(3-methoxypiperidin-4-yl)carbamate
CID 76599311
[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69017541
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
tert-butyl N-[4-(methoxymethyl)piperidin-3-yl]carbamate
CID 166561133
tert-butyl N-[(3R,4S)-3-hydroxypiperidin-4-yl]carbamate;carbamic acid
CID 69182337
tert-butyl N-(4-aminopiperidin-3-yl)carbamate;hydrochloride
CID 155892811
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate (CID 96884692) is methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is COC(=O)[C@@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
The InChIKey is JZMRLHYTQICGLN-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-9-5-6-13-7-8(9)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate?
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 96884692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).