tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C17H26N2O6 — CID 58820495

IUPACtert-butyl (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)C(=O)OC
InChIInChI=1S/C17H26N2O6/c1-6-10-8-17(10,14(22)24-5)18-13(21)12-7-11(20)9-19(12)15(23)25-16(2,3)4/h6,10-12,20H,1,7-9H2,2-5H3,(H,18,21)/t10-,11?,12+,17-/m1/s1
InChIKeyOQRSYHTXFDSABT-PVKADYKKSA-N
MW354.40 g/mol
LogP0.59
Rot. Bonds4

About tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58820495) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58820495
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (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)C(=O)OC
InChIInChI=1S/C17H26N2O6/c1-6-10-8-17(10,14(22)24-5)18-13(21)12-7-11(20)9-19(12)15(23)25-16(2,3)4/h6,10-12,20H,1,7-9H2,2-5H3,(H,18,21)/t10-,11?,12+,17-/m1/s1
InChIKeyOQRSYHTXFDSABT-PVKADYKKSA-N
XLogP0.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 89145443
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
tert-butyl (2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59127633
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl (2S,4R)-2-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
CID 173488485
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
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 (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 58820495) is tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (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)C(=O)OC.
What is the InChIKey of tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OQRSYHTXFDSABT-PVKADYKKSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-6-10-8-17(10,14(22)24-5)18-13(21)12-7-11(20)9-19(12)15(23)25-16(2,3)4/h6,10-12,20H,1,7-9H2,2-5H3,(H,18,21)/t10-,11?,12+,17-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58820495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).