(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H20NO6- — CID 11922473

IUPAC(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/p-1/t9-,10+,14+,15+/m1/s1
InChIKeyCMUKORLYHCNPIU-QPNXVFALSA-M
MW346.36 g/mol
LogP0.84
Rot. Bonds6

About (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11922473) has the molecular formula C18H20NO6- and a molecular weight of 346.36 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11922473
Molecular FormulaC18H20NO6-
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/p-1/t9-,10+,14+,15+/m1/s1
InChIKeyCMUKORLYHCNPIU-QPNXVFALSA-M
XLogP0.84
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557923
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379015
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1R,2S,3S,4S)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879889
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11922473) is (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1cc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CMUKORLYHCNPIU-QPNXVFALSA-M. The full InChI is InChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/p-1/t9-,10+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11922473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).