(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H25NO4 — CID 98271604

IUPAC(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H25NO4/c1-8(11-7-9-2-3-10(11)6-9)18-16(19)14-12-4-5-13(22-12)15(14)17(20)21/h8-15H,2-7H2,1H3,(H,18,19)(H,20,21)/t8-,9+,10+,11+,12-,13-,14+,15-/m0/s1
InChIKeyOJVWXXOEBPCHRM-DYYUSHNQSA-N
MW307.39 g/mol
LogP1.81
Rot. Bonds4

About (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98271604) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98271604
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H25NO4/c1-8(11-7-9-2-3-10(11)6-9)18-16(19)14-12-4-5-13(22-12)15(14)17(20)21/h8-15H,2-7H2,1H3,(H,18,19)(H,20,21)/t8-,9+,10+,11+,12-,13-,14+,15-/m0/s1
InChIKeyOJVWXXOEBPCHRM-DYYUSHNQSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4S)-3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100705876
(1R,2R,3R,4S)-3-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100705884
(1S,2S,3R,4S)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712417
(1R,2R,3R,4R)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124768087
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549827
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977834
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124717093
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
(1S,2S,3S,4R)-3-[[(2S)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50930146

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98271604) is (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OJVWXXOEBPCHRM-DYYUSHNQSA-N. The full InChI is InChI=1S/C17H25NO4/c1-8(11-7-9-2-3-10(11)6-9)18-16(19)14-12-4-5-13(22-12)15(14)17(20)21/h8-15H,2-7H2,1H3,(H,18,19)(H,20,21)/t8-,9+,10+,11+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98271604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).