cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H21NO4 — CID 114091974

IUPACcis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C(C)C1CC1
InChIInChI=1S/C13H21NO4/c1-8(9-3-4-9)14(5-6-18-2)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11+/m1/s1
InChIKeyDUMKUYXJWSBPES-JROPRLTOSA-N
MW255.31 g/mol
LogP0.98
Rot. Bonds7

About cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114091974) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114091974
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C(C)C1CC1
InChIInChI=1S/C13H21NO4/c1-8(9-3-4-9)14(5-6-18-2)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11+/m1/s1
InChIKeyDUMKUYXJWSBPES-JROPRLTOSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784695
2-chloro-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)propanamide
CID 60948418
N-(1-cyclopropylethyl)-2-hydroxy-N-(2-methoxyethyl)-2-methylpropanamide
CID 103429770
5-[1-cyclopropylethyl(2-methoxyethyl)amino]-5-oxopentanoic acid
CID 54875337
2-[[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]-methylamino]propanoic acid
CID 62637212
2-[[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63065274
N-(1-cyclopropylethyl)-N-(2-methoxyethyl)benzamide
CID 60794981
(3R)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 81129096
3-cyclobutyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)urea
CID 115642256
3-tert-butyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)urea
CID 113256723
5-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933896
N-(1-cyclopropylethyl)-N-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
CID 116655031

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 114091974) is cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is COCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C(C)C1CC1.
What is the InChIKey of cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DUMKUYXJWSBPES-JROPRLTOSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(9-3-4-9)14(5-6-18-2)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-cyclopropylethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).