tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C34H48N6O6 — CID 168850814

About tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 168850814) has the molecular formula C34H48N6O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 168850814
• Molecular Formula: C34H48N6O6
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.36
• IUPAC Name: tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: C[C@H](Oc1cc(N2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C34H48N6O6/c1-21(25-11-9-15-38(25)5)44-28-16-27(39-17-22-19-43-20-23(18-39)40(22)32(42)45-33(2,3)4)35-31(36-28)29-24-10-8-14-34(30(24)46-37-29)13-7-6-12-26(34)41/h16,21-23,25H,6-15,17-20H2,1-5H3/t21-,22?,23?,25-,34+/m0/s1
• InChIKey: CQUDSBOONHGYAG-NFYDVYLTSA-N
• XLogP: 4.53
• TPSA: 123.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 168850814) is tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is C[C@H](Oc1cc(N2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is CQUDSBOONHGYAG-NFYDVYLTSA-N. The full InChI is InChI=1S/C34H48N6O6/c1-21(25-11-9-15-38(25)5)44-28-16-27(39-17-22-19-43-20-23(18-39)40(22)32(42)45-33(2,3)4)35-31(36-28)29-24-10-8-14-34(30(24)46-37-29)13-7-6-12-26(34)41/h16,21-23,25H,6-15,17-20H2,1-5H3/t21-,22?,23?,25-,34+/m0/s1.

What are the key properties of tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 168850814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).