2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid

C21H31NO5 — CID 165416509

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31NO5/c1-14(2)16-6-7-17(19(23)24)18(12-16)26-13-15-8-10-22(11-9-15)20(25)27-21(3,4)5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,24)
InChIKeyODTPTKCTFIJNRN-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.53
Rot. Bonds5

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid (PubChem CID 165416509) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
PubChem CID165416509
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31NO5/c1-14(2)16-6-7-17(19(23)24)18(12-16)26-13-15-8-10-22(11-9-15)20(25)27-21(3,4)5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,24)
InChIKeyODTPTKCTFIJNRN-UHFFFAOYSA-N
XLogP4.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 165416742
(2S)-2-[(5R)-4,5-dihydro-1,2-oxazol-5-yl]-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 67644920

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid (CID 165416509) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid?
The InChIKey is ODTPTKCTFIJNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(2)16-6-7-17(19(23)24)18(12-16)26-13-15-8-10-22(11-9-15)20(25)27-21(3,4)5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,24).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid has a molecular weight of 377.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 165416509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).