3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride

C23H33ClN2O3 — CID 50917224

IUPAC3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)C3CCN(c4cccc(C(=O)O)c4)CC3)[C@@H]1C2.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-23(2)18-7-6-17(20(23)13-18)14-24-21(26)15-8-10-25(11-9-15)19-5-3-4-16(12-19)22(27)28;/h3-5,12,15,17-18,20H,6-11,13-14H2,1-2H3,(H,24,26)(H,27,28);1H/t17-,18-,20-;/m0./s1
InChIKeyCSDPMMYPOZCYNB-ASBZXGSUSA-N
MW420.98 g/mol
LogP4.21
Rot. Bonds5

About 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride

3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride (PubChem CID 50917224) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride
PubChem CID50917224
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)C3CCN(c4cccc(C(=O)O)c4)CC3)[C@@H]1C2.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-23(2)18-7-6-17(20(23)13-18)14-24-21(26)15-8-10-25(11-9-15)19-5-3-4-16(12-19)22(27)28;/h3-5,12,15,17-18,20H,6-11,13-14H2,1-2H3,(H,24,26)(H,27,28);1H/t17-,18-,20-;/m0./s1
InChIKeyCSDPMMYPOZCYNB-ASBZXGSUSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride (CID 50917224) is 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride is CC1(C)[C@H]2CC[C@@H](CNC(=O)C3CCN(c4cccc(C(=O)O)c4)CC3)[C@@H]1C2.Cl.
What is the InChIKey of 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride?
The InChIKey is CSDPMMYPOZCYNB-ASBZXGSUSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c1-23(2)18-7-6-17(20(23)13-18)14-24-21(26)15-8-10-25(11-9-15)19-5-3-4-16(12-19)22(27)28;/h3-5,12,15,17-18,20H,6-11,13-14H2,1-2H3,(H,24,26)(H,27,28);1H/t17-,18-,20-;/m0./s1.
What are the key properties of 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride?
3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 50917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).