trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H17N3O4 — CID 137137328

About trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 137137328) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 137137328
• Molecular Formula: C16H17N3O4
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.12
• IUPAC Name: trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1C[C@@H]1C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-2-19(15(21)10-7-11(10)16(22)23)8-13-17-12-6-4-3-5-9(12)14(20)18-13/h3-6,10-11H,2,7-8H2,1H3,(H,22,23)(H,17,18,20)/t10-,11-/m0/s1
• InChIKey: OOPCIZIMFAFIFR-QWRGUYRKSA-N
• XLogP: 0.99
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 137137328) is trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1C[C@@H]1C(=O)O.

What is the InChIKey of trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is OOPCIZIMFAFIFR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-19(15(21)10-7-11(10)16(22)23)8-13-17-12-6-4-3-5-9(12)14(20)18-13/h3-6,10-11H,2,7-8H2,1H3,(H,22,23)(H,17,18,20)/t10-,11-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 137137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).