1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid

C23H24N2O5 — CID 67296724

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc3ccccc3c3ccccc23)CC1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-13-14(12-19(25)21(26)27)29-20-17-10-5-4-8-15(17)16-9-6-7-11-18(16)24-20/h4-11,14,19H,12-13H2,1-3H3,(H,26,27)
InChIKeyQNDQDFDULWZXJH-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.23
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid (PubChem CID 67296724) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
PubChem CID67296724
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc3ccccc3c3ccccc23)CC1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-13-14(12-19(25)21(26)27)29-20-17-10-5-4-8-15(17)16-9-6-7-11-18(16)24-20/h4-11,14,19H,12-13H2,1-3H3,(H,26,27)
InChIKeyQNDQDFDULWZXJH-UHFFFAOYSA-N
XLogP4.23
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
4-[3-(furan-3-yl)isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 23595268
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
CID 123832554
(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid (CID 67296724) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Oc2nc3ccccc3c3ccccc23)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid?
The InChIKey is QNDQDFDULWZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-23(2,3)30-22(28)25-13-14(12-19(25)21(26)27)29-20-17-10-5-4-8-15(17)16-9-6-7-11-18(16)24-20/h4-11,14,19H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67296724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).