(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

C18H27NO3 — CID 124712417

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H27NO3/c1-9(14-7-10-2-3-11(14)6-10)19-17(20)15-12-4-5-13(8-12)16(15)18(21)22/h9-16H,2-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,12-,13-,14-,15+,16-/m0/s1
InChIKeyAHBGVVDLUMLZGI-DEDCOGGESA-N
MW305.42 g/mol
LogP2.67
Rot. Bonds4

About (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

(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 (PubChem CID 124712417) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124712417
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H27NO3/c1-9(14-7-10-2-3-11(14)6-10)19-17(20)15-12-4-5-13(8-12)16(15)18(21)22/h9-16H,2-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,12-,13-,14-,15+,16-/m0/s1
InChIKeyAHBGVVDLUMLZGI-DEDCOGGESA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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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
(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
(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
(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
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98337286
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is AHBGVVDLUMLZGI-DEDCOGGESA-N. The full InChI is InChI=1S/C18H27NO3/c1-9(14-7-10-2-3-11(14)6-10)19-17(20)15-12-4-5-13(8-12)16(15)18(21)22/h9-16H,2-8H2,1H3,(H,19,20)(H,21,22)/t9-,10-,11-,12-,13-,14-,15+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 305.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124712417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).