benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H38N2O7 — CID 66870212

IUPACbenzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H38N2O7/c1-6-31-23(32-7-2)19(16-21(28)34-25(3,4)5)26-22(29)20-14-11-15-27(20)24(30)33-17-18-12-9-8-10-13-18/h8-10,12-13,19-20,23H,6-7,11,14-17H2,1-5H3,(H,26,29)/t19-,20?/m0/s1
InChIKeyPYJWAOAVEAJLOU-XJDOXCRVSA-N
MW478.59 g/mol
LogP3.40
Rot. Bonds11

About benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66870212) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID66870212
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Namebenzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H38N2O7/c1-6-31-23(32-7-2)19(16-21(28)34-25(3,4)5)26-22(29)20-14-11-15-27(20)24(30)33-17-18-12-9-8-10-13-18/h8-10,12-13,19-20,23H,6-7,11,14-17H2,1-5H3,(H,26,29)/t19-,20?/m0/s1
InChIKeyPYJWAOAVEAJLOU-XJDOXCRVSA-N
XLogP3.40
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
benzyl (1S,3S,4S)-3-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59136363
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102350856
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 21142141
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 66870212) is benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PYJWAOAVEAJLOU-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-6-31-23(32-7-2)19(16-21(28)34-25(3,4)5)26-22(29)20-14-11-15-27(20)24(30)33-17-18-12-9-8-10-13-18/h8-10,12-13,19-20,23H,6-7,11,14-17H2,1-5H3,(H,26,29)/t19-,20?/m0/s1.
What are the key properties of benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66870212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).