tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

C23H27N3O5 — CID 163620832

IUPACtert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCc1nc(N2C[C@@H](CC(=O)OC(C)(C)C)C[C@H]2COC=O)c2oc3ccccc3c2n1
InChIInChI=1S/C23H27N3O5/c1-14-24-20-17-7-5-6-8-18(17)30-21(20)22(25-14)26-11-15(9-16(26)12-29-13-27)10-19(28)31-23(2,3)4/h5-8,13,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyOYFDVKYRJCACKV-CVEARBPZSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate (PubChem CID 163620832) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
PubChem CID163620832
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCc1nc(N2C[C@@H](CC(=O)OC(C)(C)C)C[C@H]2COC=O)c2oc3ccccc3c2n1
InChIInChI=1S/C23H27N3O5/c1-14-24-20-17-7-5-6-8-18(17)30-21(20)22(25-14)26-11-15(9-16(26)12-29-13-27)10-19(28)31-23(2,3)4/h5-8,13,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyOYFDVKYRJCACKV-CVEARBPZSA-N
XLogP3.78
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-Furan-2-yl-9-phenethyl-9H-purin-2-ylamine
CID 44401799
9-benzyl-6-(furan-2-yl)-9H-purin-2-amine
CID 44401938
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57396301
2-methyl-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1414940
N-(sec-butyl)-2-methylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682334
N-(3-methoxyphenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1399676
2-Methyl-4-morpholino[1]benzofuro[3,2-d]pyrimidine
CID 656347
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
2-chloro-6-(2-furyl)-9-(4-methoxyphenylmethyl)-9H-purine
CID 5270751
N-(4-methoxyphenyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2068417
(S)-2-((2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino)-3-methylbutanoic acid
CID 7529757
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
CID 7547931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate (CID 163620832) is tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate is Cc1nc(N2C[C@@H](CC(=O)OC(C)(C)C)C[C@H]2COC=O)c2oc3ccccc3c2n1.
What is the InChIKey of tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The InChIKey is OYFDVKYRJCACKV-CVEARBPZSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14-24-20-17-7-5-6-8-18(17)30-21(20)22(25-14)26-11-15(9-16(26)12-29-13-27)10-19(28)31-23(2,3)4/h5-8,13,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate has a molecular weight of 425.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 163620832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).