trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid

C13H21NO3 — CID 51674236

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-8-4-6-14(7-5-8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLGBUOOLBRZNYSG-NXEZZACHSA-N
MW239.31 g/mol
LogP1.60
Rot. Bonds2

About trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 51674236) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID51674236
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-8-4-6-14(7-5-8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLGBUOOLBRZNYSG-NXEZZACHSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 103531286
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121
2,2-dimethyl-3-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 64837448
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 98167469

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid (CID 51674236) is trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid is CC1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is LGBUOOLBRZNYSG-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-4-6-14(7-5-8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51674236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).