1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C29H43FN4O6 — CID 143897463

IUPAC1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCCCC/C=C\C1CC1C(=O)OCC.NCC(=O)N1CCCC1C(N)=O.O=C(O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C13H22O2.C9H8FNO2.C7H13N3O2/c1-3-5-6-7-8-9-11-10-12(11)13(14)15-4-2;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;8-4-6(11)10-3-1-2-5(10)7(9)12/h8-9,11-12H,3-7,10H2,1-2H3;1-3H,4-5H2,(H,12,13);5H,1-4,8H2,(H2,9,12)/b9-8-;;
InChIKeyPRZOKIGJJACQDZ-ULDSSAIZSA-N
MW562.68 g/mol
LogP3.56
Rot. Bonds9

About 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 143897463) has the molecular formula C29H43FN4O6 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID143897463
Molecular FormulaC29H43FN4O6
Molecular Weight562.68 g/mol
Exact Mass562.32
IUPAC Name1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
SMILESCCCCC/C=C\C1CC1C(=O)OCC.NCC(=O)N1CCCC1C(N)=O.O=C(O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C13H22O2.C9H8FNO2.C7H13N3O2/c1-3-5-6-7-8-9-11-10-12(11)13(14)15-4-2;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;8-4-6(11)10-3-1-2-5(10)7(9)12/h8-9,11-12H,3-7,10H2,1-2H3;1-3H,4-5H2,(H,12,13);5H,1-4,8H2,(H2,9,12)/b9-8-;;
InChIKeyPRZOKIGJJACQDZ-ULDSSAIZSA-N
XLogP3.56
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163808151
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143898066
3H-1,3-benzothiazol-2-one;1-[2-(3,4-difluoroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897269
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide
CID 143897609
[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831598
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
acetylene;5-amino-5-oxopentanoic acid;N-cyclopropylsulfonylformamide;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;(Z)-10-(hydroxymethylamino)-1-[(2R)-2-methylpyrrolidin-1-yl]dec-8-en-1-one
CID 143443382
trans-(1S,2S)-2-[(Z,8S)-8-(3-tert-butylanilino)-9-[(2S,4R)-2-carbamoyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831883
3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897354
butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 175809408
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 143897463) is 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is CCCCC/C=C\C1CC1C(=O)OCC.NCC(=O)N1CCCC1C(N)=O.O=C(O)N1Cc2cccc(F)c2C1.
What is the InChIKey of 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is PRZOKIGJJACQDZ-ULDSSAIZSA-N. The full InChI is InChI=1S/C13H22O2.C9H8FNO2.C7H13N3O2/c1-3-5-6-7-8-9-11-10-12(11)13(14)15-4-2;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;8-4-6(11)10-3-1-2-5(10)7(9)12/h8-9,11-12H,3-7,10H2,1-2H3;1-3H,4-5H2,(H,12,13);5H,1-4,8H2,(H2,9,12)/b9-8-;;.
What are the key properties of 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?
1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 562.68 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)pyrrolidine-2-carboxamide;ethyl 2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 143897463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).