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

C19H29NO6 — CID 66871266

IUPACtert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29NO6/c1-6-11-10-19(11,17(24)25-7-2)20-15(22)13-8-12(21)9-14(13)16(23)26-18(3,4)5/h6,11-14,21H,1,7-10H2,2-5H3,(H,20,22)/t11?,12-,13+,14+,19?/m0/s1
InChIKeyOXCCWVIIWVZDOC-YLPMNZMLSA-N
MW367.44 g/mol
LogP1.34
Rot. Bonds6

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

tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 66871266) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID66871266
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29NO6/c1-6-11-10-19(11,17(24)25-7-2)20-15(22)13-8-12(21)9-14(13)16(23)26-18(3,4)5/h6,11-14,21H,1,7-10H2,2-5H3,(H,20,22)/t11?,12-,13+,14+,19?/m0/s1
InChIKeyOXCCWVIIWVZDOC-YLPMNZMLSA-N
XLogP1.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate (CID 66871266) is tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is OXCCWVIIWVZDOC-YLPMNZMLSA-N. The full InChI is InChI=1S/C19H29NO6/c1-6-11-10-19(11,17(24)25-7-2)20-15(22)13-8-12(21)9-14(13)16(23)26-18(3,4)5/h6,11-14,21H,1,7-10H2,2-5H3,(H,20,22)/t11?,12-,13+,14+,19?/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 66871266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).