ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate

C23H37N3O5 — CID 66650501

IUPACethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CC1C[C@]1(NC(=O)N1CC(O)CC1C(=O)N(C)CCCC/C=C/CC)C(=O)OCC
InChIInChI=1S/C23H37N3O5/c1-5-8-9-10-11-12-13-25(4)20(28)19-14-18(27)16-26(19)22(30)24-23(15-17(23)6-2)21(29)31-7-3/h6,8-9,17-19,27H,2,5,7,10-16H2,1,3-4H3,(H,24,30)/b9-8+/t17?,18?,19?,23-/m1/s1
InChIKeyGPKDEAXOFRHZHA-JFQBVCAPSA-N
MW435.57 g/mol
LogP2.23
Rot. Bonds11

About ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate

ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 66650501) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID66650501
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nameethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CC1C[C@]1(NC(=O)N1CC(O)CC1C(=O)N(C)CCCC/C=C/CC)C(=O)OCC
InChIInChI=1S/C23H37N3O5/c1-5-8-9-10-11-12-13-25(4)20(28)19-14-18(27)16-26(19)22(30)24-23(15-17(23)6-2)21(29)31-7-3/h6,8-9,17-19,27H,2,5,7,10-16H2,1,3-4H3,(H,24,30)/b9-8+/t17?,18?,19?,23-/m1/s1
InChIKeyGPKDEAXOFRHZHA-JFQBVCAPSA-N
XLogP2.23
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
CID 66650531
CID 66650531
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58535000
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 67330424
2-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-prop-2-enoxypentanenitrilium
CID 163784212
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 159150192
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate (CID 66650501) is ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate is C=CC1C[C@]1(NC(=O)N1CC(O)CC1C(=O)N(C)CCCC/C=C/CC)C(=O)OCC.
What is the InChIKey of ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is GPKDEAXOFRHZHA-JFQBVCAPSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-5-8-9-10-11-12-13-25(4)20(28)19-14-18(27)16-26(19)22(30)24-23(15-17(23)6-2)21(29)31-7-3/h6,8-9,17-19,27H,2,5,7,10-16H2,1,3-4H3,(H,24,30)/b9-8+/t17?,18?,19?,23-/m1/s1.
What are the key properties of ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate?
ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 66650501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).