(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide

C9H14N2O2 — CID 98112397

IUPAC(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(N)=O
InChIInChI=1S/C9H14N2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h4-7H,1-3H2,(H2,10,12)(H2,11,13)/t4-,5-,6-,7+/m0/s1
InChIKeyCRISHQZINOBKII-ZTYPAOSTSA-N
MW182.22 g/mol
LogP-0.38
Rot. Bonds2

About (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide

(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 98112397) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID98112397
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(N)=O
InChIInChI=1S/C9H14N2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h4-7H,1-3H2,(H2,10,12)(H2,11,13)/t4-,5-,6-,7+/m0/s1
InChIKeyCRISHQZINOBKII-ZTYPAOSTSA-N
XLogP-0.38
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3R,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 162394068
(1R,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10910202
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate
CID 41097782
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
bicyclo[3.2.0]heptane-3-carboxamide
CID 53431016
(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 13202626
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 43865924

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 98112397) is (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide is NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(N)=O.
What is the InChIKey of (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is CRISHQZINOBKII-ZTYPAOSTSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h4-7H,1-3H2,(H2,10,12)(H2,11,13)/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 182.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 98112397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).