3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C19H26N2O3 — CID 57075119

IUPAC3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C1C2C=C(NOCc3ccccc3)CC2CN1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-19(2,3)17-16-10-15(9-14(16)11-21(17)18(22)23)20-24-12-13-7-5-4-6-8-13/h4-8,10,14,16-17,20H,9,11-12H2,1-3H3,(H,22,23)
InChIKeyVCXLGBDDRMRELJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.64
Rot. Bonds4

About 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 57075119) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID57075119
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C1C2C=C(NOCc3ccccc3)CC2CN1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-19(2,3)17-16-10-15(9-14(16)11-21(17)18(22)23)20-24-12-13-7-5-4-6-8-13/h4-8,10,14,16-17,20H,9,11-12H2,1-3H3,(H,22,23)
InChIKeyVCXLGBDDRMRELJ-UHFFFAOYSA-N
XLogP3.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-[5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 57012470
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
2-[Phenyl-(phenylmethoxyamino)methylidene]pyrrolidine-1-carboxylic acid
CID 90988337
5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 91565649
2-Tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid
CID 151006315
2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159128744

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 57075119) is 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CC(C)(C)C1C2C=C(NOCc3ccccc3)CC2CN1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is VCXLGBDDRMRELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)17-16-10-15(9-14(16)11-21(17)18(22)23)20-24-12-13-7-5-4-6-8-13/h4-8,10,14,16-17,20H,9,11-12H2,1-3H3,(H,22,23).
What are the key properties of 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 57075119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).