methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate

C28H34N2O6 — CID 18340151

IUPACmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)C1(NC(=O)OC(C)(C)C)CCN(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H34N2O6/c1-6-10-23(24(31)34-5)28(29-26(33)36-27(2,3)4)17-18-30(25(28)32)21-13-15-22(16-14-21)35-19-20-11-8-7-9-12-20/h6-9,11-16,23H,1,10,17-19H2,2-5H3,(H,29,33)
InChIKeySBIAFKONCABHEG-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.63
Rot. Bonds9

About methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate (PubChem CID 18340151) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate
PubChem CID18340151
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)C1(NC(=O)OC(C)(C)C)CCN(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C28H34N2O6/c1-6-10-23(24(31)34-5)28(29-26(33)36-27(2,3)4)17-18-30(25(28)32)21-13-15-22(16-14-21)35-19-20-11-8-7-9-12-20/h6-9,11-16,23H,1,10,17-19H2,2-5H3,(H,29,33)
InChIKeySBIAFKONCABHEG-UHFFFAOYSA-N
XLogP4.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate?
The IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate (CID 18340151) is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate.
What is the SMILES notation for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate?
The canonical SMILES for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate is C=CCC(C(=O)OC)C1(NC(=O)OC(C)(C)C)CCN(c2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate?
The InChIKey is SBIAFKONCABHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-6-10-23(24(31)34-5)28(29-26(33)36-27(2,3)4)17-18-30(25(28)32)21-13-15-22(16-14-21)35-19-20-11-8-7-9-12-20/h6-9,11-16,23H,1,10,17-19H2,2-5H3,(H,29,33).
What are the key properties of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate?
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate has a molecular weight of 494.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate is sourced from PubChem (CID 18340151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).