2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid

C16H22N2O4 — CID 66563953

IUPAC2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c1-17(11-15(19)20)14-8-5-9-18(10-14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyJBLIGRCBWBJOTO-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.80
Rot. Bonds5

About 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid

2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid (PubChem CID 66563953) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
PubChem CID66563953
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c1-17(11-15(19)20)14-8-5-9-18(10-14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyJBLIGRCBWBJOTO-AWEZNQCLSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
benzyl (3R)-3-[2-hydroxyethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564317
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid (CID 66563953) is 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid is CN(CC(=O)O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid?
The InChIKey is JBLIGRCBWBJOTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17(11-15(19)20)14-8-5-9-18(10-14)16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid?
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid is sourced from PubChem (CID 66563953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).