(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H20N2O4 — CID 94134556

IUPAC(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)CN(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1
InChIInChI=1S/C16H20N2O4/c17-15(19)9-18(11-5-1-2-6-11)16(20)14-10-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H2,17,19)/t14-/m0/s1
InChIKeyUDFLTHFBXAKHRN-AWEZNQCLSA-N
MW304.35 g/mol
LogP1.08
Rot. Bonds4

About (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94134556) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94134556
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)CN(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1
InChIInChI=1S/C16H20N2O4/c17-15(19)9-18(11-5-1-2-6-11)16(20)14-10-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H2,17,19)/t14-/m0/s1
InChIKeyUDFLTHFBXAKHRN-AWEZNQCLSA-N
XLogP1.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102872650
N-(3-aminopropyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43319305
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134004472
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121085294
(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
CID 157116153
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94134556) is (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is NC(=O)CN(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1.
What is the InChIKey of (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UDFLTHFBXAKHRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O4/c17-15(19)9-18(11-5-1-2-6-11)16(20)14-10-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H2,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94134556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).