(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid

C18H33N3O3 — CID 129186281

IUPAC(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCC(C)CN(C)C(=O)C1CCCCN1[C@H]1CCCN(C(=O)O)CC1
InChIInChI=1S/C18H33N3O3/c1-14(2)13-19(3)17(22)16-8-4-5-11-21(16)15-7-6-10-20(12-9-15)18(23)24/h14-16H,4-13H2,1-3H3,(H,23,24)/t15-,16?/m0/s1
InChIKeyYINOEKCZLACTPZ-VYRBHSGPSA-N
MW339.48 g/mol
LogP2.49
Rot. Bonds4

About (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid

(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 129186281) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID129186281
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCC(C)CN(C)C(=O)C1CCCCN1[C@H]1CCCN(C(=O)O)CC1
InChIInChI=1S/C18H33N3O3/c1-14(2)13-19(3)17(22)16-8-4-5-11-21(16)15-7-6-10-20(12-9-15)18(23)24/h14-16H,4-13H2,1-3H3,(H,23,24)/t15-,16?/m0/s1
InChIKeyYINOEKCZLACTPZ-VYRBHSGPSA-N
XLogP2.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid (CID 129186281) is (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid is CC(C)CN(C)C(=O)C1CCCCN1[C@H]1CCCN(C(=O)O)CC1.
What is the InChIKey of (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is YINOEKCZLACTPZ-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-14(2)13-19(3)17(22)16-8-4-5-11-21(16)15-7-6-10-20(12-9-15)18(23)24/h14-16H,4-13H2,1-3H3,(H,23,24)/t15-,16?/m0/s1.
What are the key properties of (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid?
(4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[methyl(2-methylpropyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 129186281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).