(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H26N2O4 — CID 124806782

IUPAC(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-4-12(3)22-19(24)15-7-8-16(11(2)9-15)23-20(25)17-13-5-6-14(10-13)18(17)21(26)27/h5-9,12-14,17-18H,4,10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,14-,17-,18+/m0/s1
InChIKeyUZHGBZCWIVBBQN-TZUPDSNESA-N
MW370.45 g/mol
LogP2.98
Rot. Bonds6

About (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124806782) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124806782
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1
InChIInChI=1S/C21H26N2O4/c1-4-12(3)22-19(24)15-7-8-16(11(2)9-15)23-20(25)17-13-5-6-14(10-13)18(17)21(26)27/h5-9,12-14,17-18H,4,10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,14-,17-,18+/m0/s1
InChIKeyUZHGBZCWIVBBQN-TZUPDSNESA-N
XLogP2.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124806779
(1R,2S,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98378310
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124804722
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
N-[(2R)-butan-2-yl]-3-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 95266886
N-[(2S)-butan-2-yl]-3-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 95266887
(1R,2S,3R,4R)-3-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140529

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124806782) is (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC[C@H](C)NC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UZHGBZCWIVBBQN-TZUPDSNESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-12(3)22-19(24)15-7-8-16(11(2)9-15)23-20(25)17-13-5-6-14(10-13)18(17)21(26)27/h5-9,12-14,17-18H,4,10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,14-,17-,18+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124806782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).