3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol

C14H19NO — CID 102361150

IUPAC3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
SMILESCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]12
InChIInChI=1S/C14H19NO/c1-15-9-8-14(7-3-6-13(14)15)11-4-2-5-12(16)10-11/h2,4-5,10,13,16H,3,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyYHTCQHCGVMIGDH-KBPBESRZSA-N
MW217.31 g/mol
LogP2.52
Rot. Bonds1

About 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol

3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol (PubChem CID 102361150) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol.

Molecular Properties

Compound Name3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
PubChem CID102361150
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
SMILESCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]12
InChIInChI=1S/C14H19NO/c1-15-9-8-14(7-3-6-13(14)15)11-4-2-5-12(16)10-11/h2,4-5,10,13,16H,3,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyYHTCQHCGVMIGDH-KBPBESRZSA-N
XLogP2.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol?
The IUPAC name of 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol (CID 102361150) is 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol.
What is the SMILES notation for 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol?
The canonical SMILES for 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol is CN1CC[C@]2(c3cccc(O)c3)CCC[C@H]12.
What is the InChIKey of 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol?
The InChIKey is YHTCQHCGVMIGDH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-15-9-8-14(7-3-6-13(14)15)11-4-2-5-12(16)10-11/h2,4-5,10,13,16H,3,6-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol?
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol has a molecular weight of 217.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol is sourced from PubChem (CID 102361150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).