cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H24N2O3 — CID 122066515

IUPACcis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(CCN(C)C1CC1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H24N2O3/c1-14(2)10(11(14)13(18)19)12(17)16(4)8-7-15(3)9-5-6-9/h9-11H,5-8H2,1-4H3,(H,18,19)/t10-,11+/m0/s1
InChIKeySFLZNFIWKNVOGV-WDEREUQCSA-N
MW268.36 g/mol
LogP0.90
Rot. Bonds6

About cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066515) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066515
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namecis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(CCN(C)C1CC1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H24N2O3/c1-14(2)10(11(14)13(18)19)12(17)16(4)8-7-15(3)9-5-6-9/h9-11H,5-8H2,1-4H3,(H,18,19)/t10-,11+/m0/s1
InChIKeySFLZNFIWKNVOGV-WDEREUQCSA-N
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066515) is cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(CCN(C)C1CC1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SFLZNFIWKNVOGV-WDEREUQCSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2)10(11(14)13(18)19)12(17)16(4)8-7-15(3)9-5-6-9/h9-11H,5-8H2,1-4H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).