ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate

C18H29NO6 — CID 134836543

IUPACethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-8-23-14(20)12-10-9-11-13(12)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,11-13H,8,10H2,1-7H3/t12-,13+/m1/s1
InChIKeyFDKJBOLMUBXVPH-OLZOCXBDSA-N
MW355.43 g/mol
LogP3.67
Rot. Bonds3

About ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate

ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate (PubChem CID 134836543) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate
PubChem CID134836543
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Nameethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-8-23-14(20)12-10-9-11-13(12)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,11-13H,8,10H2,1-7H3/t12-,13+/m1/s1
InChIKeyFDKJBOLMUBXVPH-OLZOCXBDSA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate (CID 134836543) is ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=C[C@@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate?
The InChIKey is FDKJBOLMUBXVPH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H29NO6/c1-8-23-14(20)12-10-9-11-13(12)19(15(21)24-17(2,3)4)16(22)25-18(5,6)7/h9,11-13H,8,10H2,1-7H3/t12-,13+/m1/s1.
What are the key properties of ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate?
ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134836543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).