4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

C14H23N3O4 — CID 66249383

IUPAC4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-10(2)7-17(6-4-5-15)13(20)16-11-8-21-9-14(11,3)12(18)19/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyGBEKNVJNNCNSEC-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.06
Rot. Bonds6

About 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249383) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249383
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-10(2)7-17(6-4-5-15)13(20)16-11-8-21-9-14(11,3)12(18)19/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyGBEKNVJNNCNSEC-UHFFFAOYSA-N
XLogP1.06
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249969
4-[[butyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248574
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762365
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 104903670
4-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249785
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 107482045
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248589
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250358
4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66248592
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (CID 66249383) is 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is CC(C)CN(CCC#N)C(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is GBEKNVJNNCNSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10(2)7-17(6-4-5-15)13(20)16-11-8-21-9-14(11,3)12(18)19/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).