(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H28N2O4 — CID 98296654

IUPAC(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]2C(=O)O
InChIInChI=1S/C22H28N2O4/c1-13(2)18-16-7-8-17(18)20(22(26)27)19(16)21(25)23-14-3-5-15(6-4-14)24-9-11-28-12-10-24/h3-6,16-17,19-20H,7-12H2,1-2H3,(H,23,25)(H,26,27)/t16-,17-,19-,20+/m1/s1
InChIKeyPCGBDQIYZICPAA-LFGUQSLTSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds4

About (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98296654) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98296654
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]2C(=O)O
InChIInChI=1S/C22H28N2O4/c1-13(2)18-16-7-8-17(18)20(22(26)27)19(16)21(25)23-14-3-5-15(6-4-14)24-9-11-28-12-10-24/h3-6,16-17,19-20H,7-12H2,1-2H3,(H,23,25)(H,26,27)/t16-,17-,19-,20+/m1/s1
InChIKeyPCGBDQIYZICPAA-LFGUQSLTSA-N
XLogP3.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706347
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11906880
(1R,2R,3R,4S)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 874718
trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
4-(methylamino)-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 71040468
(1R,2S,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51427182
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100731419
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
(1R,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706397
3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379010

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 98296654) is (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PCGBDQIYZICPAA-LFGUQSLTSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13(2)18-16-7-8-17(18)20(22(26)27)19(16)21(25)23-14-3-5-15(6-4-14)24-9-11-28-12-10-24/h3-6,16-17,19-20H,7-12H2,1-2H3,(H,23,25)(H,26,27)/t16-,17-,19-,20+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).