methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen

C15H31NO3 — CID 178133379

IUPACmethyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen
SMILESCOCC[C@]1(C(=O)OC)CNCC(CC(C)(C)C)C1.[H][H]
InChIInChI=1S/C15H29NO3.H2/c1-14(2,3)8-12-9-15(6-7-18-4,11-16-10-12)13(17)19-5;/h12,16H,6-11H2,1-5H3;1H/t12?,15-;/m1./s1
InChIKeyYELCQRNXBPXIKZ-LTXLLRJYSA-N
MW273.42 g/mol
LogP2.47
Rot. Bonds5

About methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen

methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen (PubChem CID 178133379) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen
PubChem CID178133379
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Namemethyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen
SMILESCOCC[C@]1(C(=O)OC)CNCC(CC(C)(C)C)C1.[H][H]
InChIInChI=1S/C15H29NO3.H2/c1-14(2,3)8-12-9-15(6-7-18-4,11-16-10-12)13(17)19-5;/h12,16H,6-11H2,1-5H3;1H/t12?,15-;/m1./s1
InChIKeyYELCQRNXBPXIKZ-LTXLLRJYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-butyl-5-(2,2-dimethylpropyl)piperidine-3-carboxylate;molecular hydrogen
CID 178134303
methyl (3R)-3-(2-methoxyethyl)pyrrolidine-3-carboxylate
CID 95970335
methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
CID 170913019
methyl (3R,5S)-3-(cyclopropylmethyl)-5-propan-2-ylpiperidine-3-carboxylate
CID 178133241
methyl 4-(2-methoxyethyl)-4-methylpyrrolidine-3-carboxylate
CID 114486515
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl (3S,5S)-5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxylate
CID 178134234
[1-[(3R)-5,5-dimethylpiperidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175173209
4-(2-methoxyethyl)piperidine-4-carboxylic acid;hydrochloride
CID 67624891
3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
2-(azetidin-3-yl)-N-(1-methoxy-2-methylpropan-2-yl)acetamide
CID 115738814
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen?
The IUPAC name of methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen (CID 178133379) is methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen?
The canonical SMILES for methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen is COCC[C@]1(C(=O)OC)CNCC(CC(C)(C)C)C1.[H][H].
What is the InChIKey of methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen?
The InChIKey is YELCQRNXBPXIKZ-LTXLLRJYSA-N. The full InChI is InChI=1S/C15H29NO3.H2/c1-14(2,3)8-12-9-15(6-7-18-4,11-16-10-12)13(17)19-5;/h12,16H,6-11H2,1-5H3;1H/t12?,15-;/m1./s1.
What are the key properties of methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen?
methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen has a molecular weight of 273.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 178133379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).