benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate

C25H32N2O4 — CID 163552987

IUPACbenzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate
SMILESC=C(C)C(=O)N1CCC[C@]12CCN(C1(C(=O)OCc3ccccc3)C[C@@H]1C(C)C)C2=O
InChIInChI=1S/C25H32N2O4/c1-17(2)20-15-25(20,23(30)31-16-19-9-6-5-7-10-19)27-14-12-24(22(27)29)11-8-13-26(24)21(28)18(3)4/h5-7,9-10,17,20H,3,8,11-16H2,1-2,4H3/t20-,24-,25?/m1/s1
InChIKeyFKQBGKUCVGMQAP-XPTUZCQZSA-N
MW424.54 g/mol
LogP3.31
Rot. Bonds6

About benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate

benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 163552987) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate
PubChem CID163552987
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namebenzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate
SMILESC=C(C)C(=O)N1CCC[C@]12CCN(C1(C(=O)OCc3ccccc3)C[C@@H]1C(C)C)C2=O
InChIInChI=1S/C25H32N2O4/c1-17(2)20-15-25(20,23(30)31-16-19-9-6-5-7-10-19)27-14-12-24(22(27)29)11-8-13-26(24)21(28)18(3)4/h5-7,9-10,17,20H,3,8,11-16H2,1-2,4H3/t20-,24-,25?/m1/s1
InChIKeyFKQBGKUCVGMQAP-XPTUZCQZSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate with MolForge

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Related Compounds

benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
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CID 156702889
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dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
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dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884834
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate?
The IUPAC name of benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate (CID 163552987) is benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate is C=C(C)C(=O)N1CCC[C@]12CCN(C1(C(=O)OCc3ccccc3)C[C@@H]1C(C)C)C2=O.
What is the InChIKey of benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate?
The InChIKey is FKQBGKUCVGMQAP-XPTUZCQZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)20-15-25(20,23(30)31-16-19-9-6-5-7-10-19)27-14-12-24(22(27)29)11-8-13-26(24)21(28)18(3)4/h5-7,9-10,17,20H,3,8,11-16H2,1-2,4H3/t20-,24-,25?/m1/s1.
What are the key properties of benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate?
benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-2-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 163552987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).