benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate

C27H32N2O4 — CID 163547277

About benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate

benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 163547277) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate
• PubChem CID: 163547277
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate
• SMILES: O=C(OCc1ccccc1)N(C1C=C1)[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1
• InChI: InChI=1S/C27H32N2O4/c30-26(21-8-12-23(13-9-21)33-24-14-15-24)25(18-28-16-4-5-17-28)29(22-10-11-22)27(31)32-19-20-6-2-1-3-7-20/h1-3,6-13,22,24-26,30H,4-5,14-19H2/t25-,26-/m1/s1
• InChIKey: FGCXHPDQANNUBD-CLJLJLNGSA-N
• XLogP: 4.30
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 163547277) is benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate is O=C(OCc1ccccc1)N(C1C=C1)[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1.

What is the InChIKey of benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate?

The InChIKey is FGCXHPDQANNUBD-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-26(21-8-12-23(13-9-21)33-24-14-15-24)25(18-28-16-4-5-17-28)29(22-10-11-22)27(31)32-19-20-6-2-1-3-7-20/h1-3,6-13,22,24-26,30H,4-5,14-19H2/t25-,26-/m1/s1.

What are the key properties of benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate?

benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 163547277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).