tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C31H45N5O5 — CID 168910528

About tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 168910528) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 168910528
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
• InChI: InChI=1S/C31H45N5O5/c1-30(2,3)41-29(39)36-16-12-20(18-36)23-17-25(40-19-21-9-8-15-35(21)4)34-28(33-23)26(32)22-10-7-14-31(27(22)38)13-6-5-11-24(31)37/h17,20-21H,5-16,18-19,32H2,1-4H3/b26-22-/t20-,21+,31-/m1/s1
• InChIKey: QFWZIGOEMJBGAK-UNMZNQFXSA-N
• XLogP: 4.23
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 168910528) is tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CN1CCC[C@H]1COc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.

What is the InChIKey of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is QFWZIGOEMJBGAK-UNMZNQFXSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-30(2,3)41-29(39)36-16-12-20(18-36)23-17-25(40-19-21-9-8-15-35(21)4)34-28(33-23)26(32)22-10-7-14-31(27(22)38)13-6-5-11-24(31)37/h17,20-21H,5-16,18-19,32H2,1-4H3/b26-22-/t20-,21+,31-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168910528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).