tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C31H40N2O7 — CID 6702357

About tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6702357) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6702357
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H40N2O7/c1-5-16-37-30(36)32-24-9-6-8-23(17-24)29-38-25(18-27(39-29)22-13-11-21(20-34)12-14-22)19-33-15-7-10-26(33)28(35)40-31(2,3)4/h5-6,8-9,11-14,17,25-27,29,34H,1,7,10,15-16,18-20H2,2-4H3,(H,32,36)/t25-,26+,27+,29+/m1/s1
• InChIKey: NNNYMTXSLOXAEF-COROXYKFSA-N
• XLogP: 5.26
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6702357) is tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is NNNYMTXSLOXAEF-COROXYKFSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-5-16-37-30(36)32-24-9-6-8-23(17-24)29-38-25(18-27(39-29)22-13-11-21(20-34)12-14-22)19-33-15-7-10-26(33)28(35)40-31(2,3)4/h5-6,8-9,11-14,17,25-27,29,34H,1,7,10,15-16,18-20H2,2-4H3,(H,32,36)/t25-,26+,27+,29+/m1/s1.

What are the key properties of tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6702357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).