acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene

C30H52N2O6 — CID 143610973

IUPACacetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene
SMILESC#C.C=C.C=CCCCCC.CC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(=O)NC1CC1.CCOC=O
InChIInChI=1S/C16H26N2O4.C7H14.C3H6O2.C2H4.C2H2/c1-16(2,3)22-14(20)9-8-13(19)18-10-4-5-12(18)15(21)17-11-6-7-11;1-3-5-7-6-4-2;1-2-5-3-4;2*1-2/h11-12H,4-10H2,1-3H3,(H,17,21);3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H2;1-2H/t12-;;;;/m0..../s1
InChIKeyYMKAYVOXMVWXAD-KCOFNFEMSA-N
MW536.75 g/mol
LogP5.36
Rot. Bonds11

About acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene

acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene (PubChem CID 143610973) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene.

Molecular Properties

Compound Nameacetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene
PubChem CID143610973
Molecular FormulaC30H52N2O6
Molecular Weight536.75 g/mol
Exact Mass536.38
IUPAC Nameacetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene
SMILESC#C.C=C.C=CCCCCC.CC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(=O)NC1CC1.CCOC=O
InChIInChI=1S/C16H26N2O4.C7H14.C3H6O2.C2H4.C2H2/c1-16(2,3)22-14(20)9-8-13(19)18-10-4-5-12(18)15(21)17-11-6-7-11;1-3-5-7-6-4-2;1-2-5-3-4;2*1-2/h11-12H,4-10H2,1-3H3,(H,17,21);3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H2;1-2H/t12-;;;;/m0..../s1
InChIKeyYMKAYVOXMVWXAD-KCOFNFEMSA-N
XLogP5.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate;ethene;ethyl formate
CID 143405049
tert-butyl 2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate;ethane;ethene;ethyl formate
CID 143731882
(2S)-N-cyclopropyl-1-non-8-enoylpyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;ethene
CID 143671394
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
tert-butyl N-cyclopropylcarbamate;ethene;ethyl formate
CID 143611566
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458
(2S)-N-cyclopropyl-1-(3-prop-2-enylphosphanylpropanoyl)pyrrolidine-2-carboxamide;ethene;formic acid
CID 143671437
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
N-cyclopropyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phosphonamidous acid;ethene;ethyl formate
CID 143084876
tert-butyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 106707539
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794
N-cyclopropyl-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 60733576

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene?
The IUPAC name of acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene (CID 143610973) is acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene.
What is the SMILES notation for acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene?
The canonical SMILES for acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene is C#C.C=C.C=CCCCCC.CC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(=O)NC1CC1.CCOC=O.
What is the InChIKey of acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene?
The InChIKey is YMKAYVOXMVWXAD-KCOFNFEMSA-N. The full InChI is InChI=1S/C16H26N2O4.C7H14.C3H6O2.C2H4.C2H2/c1-16(2,3)22-14(20)9-8-13(19)18-10-4-5-12(18)15(21)17-11-6-7-11;1-3-5-7-6-4-2;1-2-5-3-4;2*1-2/h11-12H,4-10H2,1-3H3,(H,17,21);3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H2;1-2H/t12-;;;;/m0..../s1.
What are the key properties of acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene?
acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene has a molecular weight of 536.75 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene is sourced from PubChem (CID 143610973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).