trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid

C18H22N2O4 — CID 98114629

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)19-7-10-6-11(9-19)12-4-3-5-13(21)20(12)8-10/h3-5,10-11,14-15H,6-9H2,1-2H3,(H,23,24)/t10-,11-,14-,15-/m1/s1
InChIKeyITASIBIOHKWOKH-YIKOMLBNSA-N
MW330.38 g/mol
LogP1.15
Rot. Bonds2

About trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 98114629) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID98114629
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)19-7-10-6-11(9-19)12-4-3-5-13(21)20(12)8-10/h3-5,10-11,14-15H,6-9H2,1-2H3,(H,23,24)/t10-,11-,14-,15-/m1/s1
InChIKeyITASIBIOHKWOKH-YIKOMLBNSA-N
XLogP1.15
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
CID 98311495
(1S,6R)-6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98470249
(1R,6S)-6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98114626
(1S,6R)-6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 97038425
(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98185072
(1S,2S,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 99727612
(1R,2R,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99950106
(1S,2R,3S,4S)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124748428
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid (CID 98114629) is trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ITASIBIOHKWOKH-YIKOMLBNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(23)24)16(22)19-7-10-6-11(9-19)12-4-3-5-13(21)20(12)8-10/h3-5,10-11,14-15H,6-9H2,1-2H3,(H,23,24)/t10-,11-,14-,15-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 98114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).