methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate

C23H28F2N4O6 — CID 118935040

About methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate

methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 118935040) has the molecular formula C23H28F2N4O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 118935040
• Molecular Formula: C23H28F2N4O6
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.20
• IUPAC Name: methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: COC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C1
• InChI: InChI=1S/C23H28F2N4O6/c1-12(26)19-18(21(30)29-8-7-15(10-29)27-23(31)32-2)28-20(35-19)14-5-6-16(34-22(24)25)17(9-14)33-11-13-3-4-13/h5-6,9,12-13,15,22H,3-4,7-8,10-11,26H2,1-2H3,(H,27,31)/t12-,15+/m0/s1
• InChIKey: KRZLCKFAIXNUEP-SWLSCSKDSA-N
• XLogP: 3.32
• TPSA: 129.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 118935040) is methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is COC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C1.

What is the InChIKey of methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is KRZLCKFAIXNUEP-SWLSCSKDSA-N. The full InChI is InChI=1S/C23H28F2N4O6/c1-12(26)19-18(21(30)29-8-7-15(10-29)27-23(31)32-2)28-20(35-19)14-5-6-16(34-22(24)25)17(9-14)33-11-13-3-4-13/h5-6,9,12-13,15,22H,3-4,7-8,10-11,26H2,1-2H3,(H,27,31)/t12-,15+/m0/s1.

What are the key properties of methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 494.50 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118935040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).