tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium

C19H30N2O5Y-2 — CID 59623827

IUPACtert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]([CH2-])CN1C(=O)OC(C)(C)C)C(=O)OC.[CH3-].[Y]
InChIInChI=1S/C18H27N2O5.CH3.Y/c1-7-12-9-18(12,15(22)24-6)19-14(21)13-8-11(2)10-20(13)16(23)25-17(3,4)5;;/h7,11-13H,1-2,8-10H2,3-6H3,(H,19,21);1H3;/q2*-1;/t11-,12?,13+,18?;;/m1../s1
InChIKeyOYMIEWXQXHUAMD-NSYDEKFCSA-N
MW455.36 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium

tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium (PubChem CID 59623827) has the molecular formula C19H30N2O5Y-2 and a molecular weight of 455.36 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium
PubChem CID59623827
Molecular FormulaC19H30N2O5Y-2
Molecular Weight455.36 g/mol
Exact Mass455.12
IUPAC Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H]([CH2-])CN1C(=O)OC(C)(C)C)C(=O)OC.[CH3-].[Y]
InChIInChI=1S/C18H27N2O5.CH3.Y/c1-7-12-9-18(12,15(22)24-6)19-14(21)13-8-11(2)10-20(13)16(23)25-17(3,4)5;;/h7,11-13H,1-2,8-10H2,3-6H3,(H,19,21);1H3;/q2*-1;/t11-,12?,13+,18?;;/m1../s1
InChIKeyOYMIEWXQXHUAMD-NSYDEKFCSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70302402
(1R)-1-[[(2S)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 86576020
(2S,4R)-tert-butyl 2-((1R,2S)-1-(ethoxycarbonyl)-2-vinylcyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57892908
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate
CID 15126536
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 10336499
2-(1-Ethoxycarbonyl-2-vinyl-cyclopropylcarbamoyl)-4-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 23571603
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633
1,1-Dimethylethyl(2s,4s)-2-[({(1r,2s)-2-ethenyl-1-[(ethyloxy)carbonyl]cyclopropyl}amino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 57388009
methyl (2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 57558942
methyl (6S,8Z,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
CID 57558949
(2S,4R)-2-((1S 2R)1-Ethoxycarbonyl-2-vinyl-cyclopropylcarbamoyl)-4-hydroxy-pyrrolidine-1-carboxylic acid tert.butyl ester
CID 57563804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium?
The IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium (CID 59623827) is tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium is C=CC1CC1(NC(=O)[C@@H]1C[C@@H]([CH2-])CN1C(=O)OC(C)(C)C)C(=O)OC.[CH3-].[Y].
What is the InChIKey of tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium?
The InChIKey is OYMIEWXQXHUAMD-NSYDEKFCSA-N. The full InChI is InChI=1S/C18H27N2O5.CH3.Y/c1-7-12-9-18(12,15(22)24-6)19-14(21)13-8-11(2)10-20(13)16(23)25-17(3,4)5;;/h7,11-13H,1-2,8-10H2,3-6H3,(H,19,21);1H3;/q2*-1;/t11-,12?,13+,18?;;/m1../s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium?
tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium has a molecular weight of 455.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]-4-methanidylpyrrolidine-1-carboxylate;carbanide;yttrium is sourced from PubChem (CID 59623827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).