1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 3735253

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyKEWYECRQALNJJM-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.20
Rot. Bonds4

About 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid

1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 3735253) has the molecular formula C16H21NO4 and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID3735253
Molecular FormulaC16H21NO4
Molecular Weight291.34 g/mol
Exact Mass291.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyKEWYECRQALNJJM-UHFFFAOYSA-N
XLogP2.20
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity396

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 3735253) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2.
What is the InChIKey of 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is KEWYECRQALNJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 291.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3735253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).