benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate

C21H23N5O2 — CID 134504541

IUPACbenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H23N5O2/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24)/t15-,21-/m0/s1
InChIKeyQPEWWDUYXOQHTR-BTYIYWSLSA-N
MW377.45 g/mol
LogP3.20
Rot. Bonds3

About benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate

benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 134504541) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
PubChem CID134504541
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namebenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H23N5O2/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24)/t15-,21-/m0/s1
InChIKeyQPEWWDUYXOQHTR-BTYIYWSLSA-N
XLogP3.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 134504541) is benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate?
The InChIKey is QPEWWDUYXOQHTR-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24)/t15-,21-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate?
benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 134504541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).