2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid

C21H32N2O3 — CID 97285148

IUPAC2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid
SMILESCc1ccccc1CN1CCC(CN(CC(=O)O)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H32N2O3/c1-17-5-2-3-6-19(17)14-22-10-8-18(9-11-22)13-23(16-21(24)25)15-20-7-4-12-26-20/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyXOMDBWKOLYBTKG-FQEVSTJZSA-N
MW360.50 g/mol
LogP2.77
Rot. Bonds8

About 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid

2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid (PubChem CID 97285148) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid
PubChem CID97285148
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid
SMILESCc1ccccc1CN1CCC(CN(CC(=O)O)C[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H32N2O3/c1-17-5-2-3-6-19(17)14-22-10-8-18(9-11-22)13-23(16-21(24)25)15-20-7-4-12-26-20/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyXOMDBWKOLYBTKG-FQEVSTJZSA-N
XLogP2.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 72881292
2-(diethylamino)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42557577
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 72927308
2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 97273079
N-[[5-(methoxymethyl)furan-2-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 45202660
1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone
CID 45212523
3-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45203929
4-methoxy-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42527604
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 42214950
2-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 45193260
5-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 45221593
5-chloro-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 26330943

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid (CID 97285148) is 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid is Cc1ccccc1CN1CCC(CN(CC(=O)O)C[C@@H]2CCCO2)CC1.
What is the InChIKey of 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid?
The InChIKey is XOMDBWKOLYBTKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-17-5-2-3-6-19(17)14-22-10-8-18(9-11-22)13-23(16-21(24)25)15-20-7-4-12-26-20/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid?
2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 97285148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).