trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

C14H23NO3 — CID 166316549

IUPACtrans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(CC1CC1)C(=O)N[C@]1(C(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C14H23NO3/c1-8(2)11-7-14(11,13(17)18)15-12(16)9(3)6-10-4-5-10/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t9?,11-,14+/m0/s1
InChIKeyCGSUZILCJNQXFQ-SUTFURLSSA-N
MW253.34 g/mol
LogP2.04
Rot. Bonds6

About trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 166316549) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID166316549
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametrans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(CC1CC1)C(=O)N[C@]1(C(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C14H23NO3/c1-8(2)11-7-14(11,13(17)18)15-12(16)9(3)6-10-4-5-10/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t9?,11-,14+/m0/s1
InChIKeyCGSUZILCJNQXFQ-SUTFURLSSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 166316549) is trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is CC(CC1CC1)C(=O)N[C@]1(C(=O)O)C[C@H]1C(C)C.
What is the InChIKey of trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is CGSUZILCJNQXFQ-SUTFURLSSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8(2)11-7-14(11,13(17)18)15-12(16)9(3)6-10-4-5-10/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t9?,11-,14+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[(3-cyclopropyl-2-methylpropanoyl)amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 166316549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).