methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate

C19H27NO4 — CID 122442954

IUPACmethyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)15-7-5-14(6-8-15)13-20-11-9-16(10-12-20)17(21)23-4/h5-8,16H,9-13H2,1-4H3
InChIKeyGXJZXXFZWUHBJG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.03
Rot. Bonds4

About methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 122442954) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID122442954
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)15-7-5-14(6-8-15)13-20-11-9-16(10-12-20)17(21)23-4/h5-8,16H,9-13H2,1-4H3
InChIKeyGXJZXXFZWUHBJG-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 43908385
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
CID 99702492
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate (CID 122442954) is methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is GXJZXXFZWUHBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)15-7-5-14(6-8-15)13-20-11-9-16(10-12-20)17(21)23-4/h5-8,16H,9-13H2,1-4H3.
What are the key properties of methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 122442954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).