1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid

C17H28N2O5 — CID 22716025

IUPAC1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H28N2O5/c1-17(2,3)24-16(23)19(12-7-5-4-6-8-12)11-14(20)18-10-9-13(18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyNKQFPXKLTCWJHE-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid

1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid (PubChem CID 22716025) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
PubChem CID22716025
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H28N2O5/c1-17(2,3)24-16(23)19(12-7-5-4-6-8-12)11-14(20)18-10-9-13(18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyNKQFPXKLTCWJHE-UHFFFAOYSA-N
XLogP2.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
tert-butyl N-cyclohexyl-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 22321740
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
CID 165471358
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70069770
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
2-[cyclobutyl-(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156633495
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258
tert-butyl N-cyclohexyl-N-(2-hydroxy-2-methylbutyl)carbamate
CID 174542178
[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 69464162

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid (CID 22716025) is 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid is CC(C)(C)OC(=O)N(CC(=O)N1CCC1C(=O)O)C1CCCCC1.
What is the InChIKey of 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid?
The InChIKey is NKQFPXKLTCWJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-17(2,3)24-16(23)19(12-7-5-4-6-8-12)11-14(20)18-10-9-13(18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid?
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 22716025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).