trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C8H13NO3 — CID 93311717

IUPACtrans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3/c1-4(2)9-7(10)5-3-6(5)8(11)12/h4-6H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyTYNKAPHTIPXUSU-PHDIDXHHSA-N
MW171.20 g/mol
LogP0.23
Rot. Bonds3

About trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 93311717) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID93311717
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nametrans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3/c1-4(2)9-7(10)5-3-6(5)8(11)12/h4-6H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyTYNKAPHTIPXUSU-PHDIDXHHSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81385531
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
2-(1-cyclopropylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60790933
2-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81387173
2-(4-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 83176642
2-(3-methylpentan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61463679
2-(6-methylheptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60790622
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
2-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084193
(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 71289873
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868358
2-(1-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60942127

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 93311717) is trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC(C)NC(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is TYNKAPHTIPXUSU-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4(2)9-7(10)5-3-6(5)8(11)12/h4-6H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).