(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid

C19H28N2O5 — CID 67548429

IUPAC(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
SMILESCC(O)[C@H]1CCC(N(C(=O)OCc2ccccc2)C(C)C)CN1C(=O)O
InChIInChI=1S/C19H28N2O5/c1-13(2)21(19(25)26-12-15-7-5-4-6-8-15)16-9-10-17(14(3)22)20(11-16)18(23)24/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,23,24)/t14?,16?,17-/m1/s1
InChIKeyNQXPSEIHDRNXJK-BDVYOWHSSA-N
MW364.44 g/mol
LogP2.93
Rot. Bonds5

About (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid

(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid (PubChem CID 67548429) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
PubChem CID67548429
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
SMILESCC(O)[C@H]1CCC(N(C(=O)OCc2ccccc2)C(C)C)CN1C(=O)O
InChIInChI=1S/C19H28N2O5/c1-13(2)21(19(25)26-12-15-7-5-4-6-8-15)16-9-10-17(14(3)22)20(11-16)18(23)24/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,23,24)/t14?,16?,17-/m1/s1
InChIKeyNQXPSEIHDRNXJK-BDVYOWHSSA-N
XLogP2.93
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl N-[4-(2-methoxyethyl)cyclohexyl]-N-propan-2-ylcarbamate;4-(2-methoxyethyl)-N-propan-2-ylcyclohexan-1-amine
CID 159915632
benzyl N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]-N-propan-2-ylcarbamate
CID 96553870
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid (CID 67548429) is (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid is CC(O)[C@H]1CCC(N(C(=O)OCc2ccccc2)C(C)C)CN1C(=O)O.
What is the InChIKey of (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is NQXPSEIHDRNXJK-BDVYOWHSSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13(2)21(19(25)26-12-15-7-5-4-6-8-15)16-9-10-17(14(3)22)20(11-16)18(23)24/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,23,24)/t14?,16?,17-/m1/s1.
What are the key properties of (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid?
(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).