3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

C14H21N3O4S — CID 107322197

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 107322197) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 107322197
• Molecular Formula: C14H21N3O4S
• Molecular Weight: 327.41 g/mol
• Exact Mass: 327.13
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)O)CCN(Cc2cscn2)C1
• InChI: InChI=1S/C14H21N3O4S/c1-13(2,3)21-12(20)16-14(11(18)19)4-5-17(8-14)6-10-7-22-9-15-10/h7,9H,4-6,8H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: QGRWTUADQWKONL-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.41
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid (CID 107322197) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(Cc2cscn2)C1.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is QGRWTUADQWKONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-13(2,3)21-12(20)16-14(11(18)19)4-5-17(8-14)6-10-7-22-9-15-10/h7,9H,4-6,8H2,1-3H3,(H,16,20)(H,18,19).

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107322197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).