(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

C22H29N3O7 — CID 134603819

IUPAC(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O7/c1-21(2,3)32-20(30)24-13-16(23-31-14-15-7-5-4-6-8-15)11-12-22(24,19(28)29)25-17(26)9-10-18(25)27/h4-8,16,23H,9-14H2,1-3H3,(H,28,29)/t16-,22-/m1/s1
InChIKeyHWAMZIWFBBOONP-OPAMFIHVSA-N
MW447.49 g/mol
LogP2.04
Rot. Bonds6

About (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (PubChem CID 134603819) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
PubChem CID134603819
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O7/c1-21(2,3)32-20(30)24-13-16(23-31-14-15-7-5-4-6-8-15)11-12-22(24,19(28)29)25-17(26)9-10-18(25)27/h4-8,16,23H,9-14H2,1-3H3,(H,28,29)/t16-,22-/m1/s1
InChIKeyHWAMZIWFBBOONP-OPAMFIHVSA-N
XLogP2.04
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 134603813
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
tert-butyl 4-[[5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 123544484
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
CID 131749608
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
CID 122436930

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (CID 134603819) is (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@]1(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The InChIKey is HWAMZIWFBBOONP-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-21(2,3)32-20(30)24-13-16(23-31-14-15-7-5-4-6-8-15)11-12-22(24,19(28)29)25-17(26)9-10-18(25)27/h4-8,16,23H,9-14H2,1-3H3,(H,28,29)/t16-,22-/m1/s1.
What are the key properties of (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
(2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2,5-dioxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is sourced from PubChem (CID 134603819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).