(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate

C13H23NO2 — CID 163141606

IUPAC(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate
SMILESCC1C[NH+]([C@@H](C)C(=O)[O-])CC2C1CC[C@@H]2C
InChIInChI=1S/C13H23NO2/c1-8-4-5-11-9(2)6-14(7-12(8)11)10(3)13(15)16/h8-12H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10-,11?,12?/m0/s1
InChIKeyDDZRUDINSMBVJM-UDEGIXIPSA-N
MW225.33 g/mol
LogP-0.68
Rot. Bonds2

About (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate

(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate (PubChem CID 163141606) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate
PubChem CID163141606
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate
SMILESCC1C[NH+]([C@@H](C)C(=O)[O-])CC2C1CC[C@@H]2C
InChIInChI=1S/C13H23NO2/c1-8-4-5-11-9(2)6-14(7-12(8)11)10(3)13(15)16/h8-12H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10-,11?,12?/m0/s1
InChIKeyDDZRUDINSMBVJM-UDEGIXIPSA-N
XLogP-0.68
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate 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

(2R)-2-[(7R)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate
CID 163141610
2,6-dimethylbicyclo[3.2.0]heptane
CID 91170917
(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
CID 10587072
1-methyl-5-(2-methylcyclobutyl)-2-propan-2-ylspiro[2.2]pentane
CID 123255014
(1R,2R)-2-[(5aS,6R,9R)-3,6-dimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]-1-[4-[[(3S)-6-methylidene-2-oxopiperidin-3-yl]carbamoyl]phenoxy]propan-1-olate
CID 176697191
1,2-dimethylcyclobutane;2-methylpropane
CID 143728444
1,2,7,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 123566635
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
dipotassium;2-sulfidopropanoate
CID 87368929
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 153428714
(4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 162070754
dilithium;2-methylpropanedioate
CID 87066943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate?
The IUPAC name of (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate (CID 163141606) is (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate.
What is the SMILES notation for (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate?
The canonical SMILES for (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate is CC1C[NH+]([C@@H](C)C(=O)[O-])CC2C1CC[C@@H]2C.
What is the InChIKey of (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate?
The InChIKey is DDZRUDINSMBVJM-UDEGIXIPSA-N. The full InChI is InChI=1S/C13H23NO2/c1-8-4-5-11-9(2)6-14(7-12(8)11)10(3)13(15)16/h8-12H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10-,11?,12?/m0/s1.
What are the key properties of (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate?
(2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate has a molecular weight of 225.33 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7S)-4,7-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-yl]propanoate is sourced from PubChem (CID 163141606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).