2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid

C19H28N2O4 — CID 66566911

IUPAC2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)N(CC1CCCCN1CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-15(2)21(19(24)25-14-16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)13-18(22)23/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,22,23)
InChIKeyXLCQBNVVFIDNHI-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid

2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 66566911) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
PubChem CID66566911
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
SMILESCC(C)N(CC1CCCCN1CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-15(2)21(19(24)25-14-16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)13-18(22)23/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,22,23)
InChIKeyXLCQBNVVFIDNHI-UHFFFAOYSA-N
XLogP2.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-propan-2-ylpropanamide
CID 121226081
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 96553811
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96555678
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid (CID 66566911) is 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid is CC(C)N(CC1CCCCN1CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is XLCQBNVVFIDNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15(2)21(19(24)25-14-16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)13-18(22)23/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid?
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66566911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).