trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid

C9H10N2O2 — CID 137356594

IUPACtrans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H]1c1ncccn1
InChIInChI=1S/C9H10N2O2/c12-9(13)7-3-2-6(7)8-10-4-1-5-11-8/h1,4-7H,2-3H2,(H,12,13)/t6-,7-/m0/s1
InChIKeyVPSGXFPPKNUSIN-BQBZGAKWSA-N
MW178.19 g/mol
LogP1.05
Rot. Bonds2

About trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid

trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid (PubChem CID 137356594) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
PubChem CID137356594
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nametrans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H]1c1ncccn1
InChIInChI=1S/C9H10N2O2/c12-9(13)7-3-2-6(7)8-10-4-1-5-11-8/h1,4-7H,2-3H2,(H,12,13)/t6-,7-/m0/s1
InChIKeyVPSGXFPPKNUSIN-BQBZGAKWSA-N
XLogP1.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-pyrimidin-2-ylcyclopropane-1-carboxylic acid
CID 165405571
2-quinolin-6-ylcyclobutane-1-carboxylic acid
CID 81221529
2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80997460
2-(2,3-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 81008692
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1-carboxylic acid
CID 103979455
2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
CID 131097861
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-2-(pyrimidin-2-ylamino)cyclopentane-1-carboxylic acid
CID 164653891
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
2-(3-methoxy-2-pyridinyl)cycloheptane-1-carboxylic acid
CID 114054225
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid (CID 137356594) is trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H]1c1ncccn1.
What is the InChIKey of trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is VPSGXFPPKNUSIN-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-9(13)7-3-2-6(7)8-10-4-1-5-11-8/h1,4-7H,2-3H2,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid?
trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-pyrimidin-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 137356594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).