2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid

C18H26N2O4 — CID 96552254

IUPAC2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
SMILESCCN(CC(=O)O)C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O4/c1-2-19(13-17(21)22)12-16-10-6-7-11-20(16)18(23)24-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyCMTFTFYDUUPVFP-INIZCTEOSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds7

About 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid

2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid (PubChem CID 96552254) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
PubChem CID96552254
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
SMILESCCN(CC(=O)O)C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O4/c1-2-19(13-17(21)22)12-16-10-6-7-11-20(16)18(23)24-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyCMTFTFYDUUPVFP-INIZCTEOSA-N
XLogP2.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552293
benzyl 2-[[2-aminoethyl(ethyl)amino]methyl]piperidine-1-carboxylate
CID 66564351
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564345
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid (CID 96552254) is 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid is CCN(CC(=O)O)C[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid?
The InChIKey is CMTFTFYDUUPVFP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-19(13-17(21)22)12-16-10-6-7-11-20(16)18(23)24-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid?
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 96552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).