trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

C13H16N2O3 — CID 52902154

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-7-8-3-5-14-6-4-8/h3-6,9-10H,7H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyYRNSPZWKVFXLAP-NXEZZACHSA-N
MW248.28 g/mol
LogP1.05
Rot. Bonds4

About trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 52902154) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID52902154
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-7-8-3-5-14-6-4-8/h3-6,9-10H,7H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyYRNSPZWKVFXLAP-NXEZZACHSA-N
XLogP1.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583
cis-(1R,3S)-2,2-dimethyl-3-(1,2-oxazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106414836
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980
2,2-dimethyl-3-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835828
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2,2-dimethyl-3-[(5-methylfuran-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835246
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 52902154) is trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCc1ccncc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is YRNSPZWKVFXLAP-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-7-8-3-5-14-6-4-8/h3-6,9-10H,7H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52902154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).