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

C18H29N2O5P — CID 58868634

IUPACtert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OP
InChIInChI=1S/C18H29N2O5P/c1-6-11-8-13(20(10-11)16(23)24-17(3,4)5)14(21)19-18(15(22)25-26)9-12(18)7-2/h7,11-13H,2,6,8-10,26H2,1,3-5H3,(H,19,21)/t11-,12?,13+,18?/m1/s1
InChIKeyOUTVONAAGMLIGW-HPZFQONSSA-N
MW384.41 g/mol
LogP2.42
Rot. Bonds5

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

tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 58868634) has the molecular formula C18H29N2O5P and a molecular weight of 384.41 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate
PubChem CID58868634
Molecular FormulaC18H29N2O5P
Molecular Weight384.41 g/mol
Exact Mass384.18
IUPAC Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OP
InChIInChI=1S/C18H29N2O5P/c1-6-11-8-13(20(10-11)16(23)24-17(3,4)5)14(21)19-18(15(22)25-26)9-12(18)7-2/h7,11-13H,2,6,8-10,26H2,1,3-5H3,(H,19,21)/t11-,12?,13+,18?/m1/s1
InChIKeyOUTVONAAGMLIGW-HPZFQONSSA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate (CID 58868634) is tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OP.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is OUTVONAAGMLIGW-HPZFQONSSA-N. The full InChI is InChI=1S/C18H29N2O5P/c1-6-11-8-13(20(10-11)16(23)24-17(3,4)5)14(21)19-18(15(22)25-26)9-12(18)7-2/h7,11-13H,2,6,8-10,26H2,1,3-5H3,(H,19,21)/t11-,12?,13+,18?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2-ethenyl-1-phosphanyloxycarbonylcyclopropyl)carbamoyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58868634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).