prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C16H22N2O6 — CID 89145443

IUPACprop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(O)CN1C(=O)OC(=C)C)C(=O)OC
InChIInChI=1S/C16H22N2O6/c1-5-10-7-16(10,14(21)23-4)17-13(20)12-6-11(19)8-18(12)15(22)24-9(2)3/h5,10-12,19H,1-2,6-8H2,3-4H3,(H,17,20)/t10-,11?,12+,16-/m1/s1
InChIKeyLLMWHYJYDGAQNH-UDAOKRHPSA-N
MW338.36 g/mol
LogP0.33
Rot. Bonds5

About prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 89145443) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID89145443
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Nameprop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(O)CN1C(=O)OC(=C)C)C(=O)OC
InChIInChI=1S/C16H22N2O6/c1-5-10-7-16(10,14(21)23-4)17-13(20)12-6-11(19)8-18(12)15(22)24-9(2)3/h5,10-12,19H,1-2,6-8H2,3-4H3,(H,17,20)/t10-,11?,12+,16-/m1/s1
InChIKeyLLMWHYJYDGAQNH-UDAOKRHPSA-N
XLogP0.33
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 58820495
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 67561619
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89229118
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
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
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59127633
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 58938983
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 89145443) is prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(O)CN1C(=O)OC(=C)C)C(=O)OC.
What is the InChIKey of prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is LLMWHYJYDGAQNH-UDAOKRHPSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-5-10-7-16(10,14(21)23-4)17-13(20)12-6-11(19)8-18(12)15(22)24-9(2)3/h5,10-12,19H,1-2,6-8H2,3-4H3,(H,17,20)/t10-,11?,12+,16-/m1/s1.
What are the key properties of prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 89145443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).