(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H16Cl2N2O4 — CID 98120736

IUPAC(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]1(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1(Cl)Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-13(5-14(13,15)16)12(22)18-17-10(19)8-6-2-3-7(4-6)9(8)11(20)21/h2-3,6-9H,4-5H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t6-,7-,8+,9-,13-/m0/s1
InChIKeyZBSQHCMLPOZMBH-IHDRBEERSA-N
MW347.20 g/mol
LogP1.24
Rot. Bonds3

About (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98120736) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98120736
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Name(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]1(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1(Cl)Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-13(5-14(13,15)16)12(22)18-17-10(19)8-6-2-3-7(4-6)9(8)11(20)21/h2-3,6-9H,4-5H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t6-,7-,8+,9-,13-/m0/s1
InChIKeyZBSQHCMLPOZMBH-IHDRBEERSA-N
XLogP1.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129440376
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79860935
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56694374
(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129437570
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98120736) is (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]1(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1(Cl)Cl.
What is the InChIKey of (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZBSQHCMLPOZMBH-IHDRBEERSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-13(5-14(13,15)16)12(22)18-17-10(19)8-6-2-3-7(4-6)9(8)11(20)21/h2-3,6-9H,4-5H2,1H3,(H,17,19)(H,18,22)(H,20,21)/t6-,7-,8+,9-,13-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98120736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).