(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

C12H14ClNO3 — CID 51979757

IUPAC(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Cl)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H14ClNO3/c1-8(13)12(15)14-6-9-7-16-10-4-2-3-5-11(10)17-9/h2-5,8-9H,6-7H2,1H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyNGAXHIJVMSUPIB-DTWKUNHWSA-N
MW255.70 g/mol
LogP1.57
Rot. Bonds3

About (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 51979757) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID51979757
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Cl)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C12H14ClNO3/c1-8(13)12(15)14-6-9-7-16-10-4-2-3-5-11(10)17-9/h2-5,8-9H,6-7H2,1H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyNGAXHIJVMSUPIB-DTWKUNHWSA-N
XLogP1.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 86918798
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 51979757) is (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is C[C@H](Cl)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is NGAXHIJVMSUPIB-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(13)12(15)14-6-9-7-16-10-4-2-3-5-11(10)17-9/h2-5,8-9H,6-7H2,1H3,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 255.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 51979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).