benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C20H30N2O4 — CID 142751835

IUPACbenzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-17(23)21-16-11-20(4,5)14-22(12-16)18(24)25-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyYCTGEPUVPAQPFM-INIZCTEOSA-N
MW362.47 g/mol
LogP3.95
Rot. Bonds3

About benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 142751835) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID142751835
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namebenzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-17(23)21-16-11-20(4,5)14-22(12-16)18(24)25-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyYCTGEPUVPAQPFM-INIZCTEOSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 142751835) is benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is YCTGEPUVPAQPFM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-19(2,3)26-17(23)21-16-11-20(4,5)14-22(12-16)18(24)25-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,21,23)/t16-/m0/s1.
What are the key properties of benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142751835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).