methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

C18H26N2O4 — CID 90090878

IUPACmethyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-14-6-5-11-20(12-14)15-9-7-13(8-10-15)16(21)23-4/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyWOZAARBKTNIOJZ-AWEZNQCLSA-N
MW334.42 g/mol
LogP2.97
Rot. Bonds3

About methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (PubChem CID 90090878) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
PubChem CID90090878
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-14-6-5-11-20(12-14)15-9-7-13(8-10-15)16(21)23-4/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyWOZAARBKTNIOJZ-AWEZNQCLSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (CID 90090878) is methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The InChIKey is WOZAARBKTNIOJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-14-6-5-11-20(12-14)15-9-7-13(8-10-15)16(21)23-4/h7-10,14H,5-6,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is sourced from PubChem (CID 90090878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).