propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate

C18H28NO8P — CID 10862643

IUPACpropan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(P(=O)(OC)OC)CCC=C[C@H]1N1C(=O)CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H28NO8P/c1-12(2)27-16(21)13-9-10-15(20)19(13)14-8-6-7-11-18(14,17(22)24-3)28(23,25-4)26-5/h6,8,12-14H,7,9-11H2,1-5H3/t13-,14+,18-/m0/s1
InChIKeyNVYYDVVYXCZAPZ-IYOUNJFTSA-N
MW417.40 g/mol
LogP2.05
Rot. Bonds7

About propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate

propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10862643) has the molecular formula C18H28NO8P and a molecular weight of 417.40 g/mol. Its IUPAC name is propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10862643
Molecular FormulaC18H28NO8P
Molecular Weight417.40 g/mol
Exact Mass417.16
IUPAC Namepropan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(P(=O)(OC)OC)CCC=C[C@H]1N1C(=O)CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H28NO8P/c1-12(2)27-16(21)13-9-10-15(20)19(13)14-8-6-7-11-18(14,17(22)24-3)28(23,25-4)26-5/h6,8,12-14H,7,9-11H2,1-5H3/t13-,14+,18-/m0/s1
InChIKeyNVYYDVVYXCZAPZ-IYOUNJFTSA-N
XLogP2.05
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate (CID 10862643) is propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(P(=O)(OC)OC)CCC=C[C@H]1N1C(=O)CC[C@H]1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is NVYYDVVYXCZAPZ-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H28NO8P/c1-12(2)27-16(21)13-9-10-15(20)19(13)14-8-6-7-11-18(14,17(22)24-3)28(23,25-4)26-5/h6,8,12-14H,7,9-11H2,1-5H3/t13-,14+,18-/m0/s1.
What are the key properties of propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate?
propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 417.40 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-1-[(1R,6S)-6-dimethoxyphosphoryl-6-methoxycarbonylcyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10862643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).