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

C23H30N4O6 — CID 118934824

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

methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 118934824) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-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-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 118934824
• Molecular Formula: C23H30N4O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: COC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC)c(OCC4CC4)c3)oc2[C@H](C)N)C1
• InChI: InChI=1S/C23H30N4O6/c1-13(24)20-19(22(28)27-9-8-16(11-27)25-23(29)31-3)26-21(33-20)15-6-7-17(30-2)18(10-15)32-12-14-4-5-14/h6-7,10,13-14,16H,4-5,8-9,11-12,24H2,1-3H3,(H,25,29)/t13-,16+/m0/s1
• InChIKey: ILNVHXVNLVRDQB-XJKSGUPXSA-N
• XLogP: 2.73
• TPSA: 129.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	2.73
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-methoxyphenyl]-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-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 118934824) is methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is COC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC)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-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is ILNVHXVNLVRDQB-XJKSGUPXSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-13(24)20-19(22(28)27-9-8-16(11-27)25-23(29)31-3)26-21(33-20)15-6-7-17(30-2)18(10-15)32-12-14-4-5-14/h6-7,10,13-14,16H,4-5,8-9,11-12,24H2,1-3H3,(H,25,29)/t13-,16+/m0/s1.

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

methyl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 2.73, 8 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-methoxyphenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118934824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).