benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate

C20H26N2O5 — CID 57100080

IUPACbenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@]1(C(=O)OCc2ccccc2)CCN(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26N2O5/c1-5-11-20(17(24)26-14-15-9-7-6-8-10-15)12-13-22(16(20)23)21-18(25)27-19(2,3)4/h5-10H,1,11-14H2,2-4H3,(H,21,25)/t20-/m0/s1
InChIKeyCGNNYUHIVSEVDE-FQEVSTJZSA-N
MW374.44 g/mol
LogP2.96
Rot. Bonds6

About benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate

benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 57100080) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID57100080
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namebenzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@]1(C(=O)OCc2ccccc2)CCN(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26N2O5/c1-5-11-20(17(24)26-14-15-9-7-6-8-10-15)12-13-22(16(20)23)21-18(25)27-19(2,3)4/h5-10H,1,11-14H2,2-4H3,(H,21,25)/t20-/m0/s1
InChIKeyCGNNYUHIVSEVDE-FQEVSTJZSA-N
XLogP2.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate (CID 57100080) is benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@]1(C(=O)OCc2ccccc2)CCN(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is CGNNYUHIVSEVDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-5-11-20(17(24)26-14-15-9-7-6-8-10-15)12-13-22(16(20)23)21-18(25)27-19(2,3)4/h5-10H,1,11-14H2,2-4H3,(H,21,25)/t20-/m0/s1.
What are the key properties of benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate?
benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 57100080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).