(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H22N2O5 — CID 98289479

IUPAC(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-5,9-11,14-15H,2,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11-,14+,15-/m0/s1
InChIKeyNZXPDTQRUPAFTC-AZHAFVHUSA-N
MW346.38 g/mol
LogP1.59
Rot. Bonds5

About (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98289479) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98289479
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-5,9-11,14-15H,2,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11-,14+,15-/m0/s1
InChIKeyNZXPDTQRUPAFTC-AZHAFVHUSA-N
XLogP1.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 26857033
(1S,2S,3R,4R)-3-[[(3-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895856
(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98290446
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289805
3-ethoxy-N'-phenylsulfanylbenzohydrazide
CID 155393059
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
3-ethoxy-N-(5-phenylpyrazolidin-3-yl)benzamide
CID 74640579
3,5-bis[(3-ethoxybenzoyl)amino]benzoic acid
CID 1364896
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
2,4-dichloro-N'-(3-ethoxybenzoyl)benzohydrazide
CID 4957514
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98289479) is (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCOc1cccc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NZXPDTQRUPAFTC-AZHAFVHUSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-5,9-11,14-15H,2,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t10-,11-,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98289479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).