(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid

C14H18ClNO4 — CID 120511070

IUPAC(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(2)12(14(17)18)16-7-9-5-10(15)13-11(6-9)19-3-4-20-13/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyGIHYOGMSMUEDCM-GFCCVEGCSA-N
MW299.75 g/mol
LogP2.31
Rot. Bonds5

About (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid (PubChem CID 120511070) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
PubChem CID120511070
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(2)12(14(17)18)16-7-9-5-10(15)13-11(6-9)19-3-4-20-13/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyGIHYOGMSMUEDCM-GFCCVEGCSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid (CID 120511070) is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is GIHYOGMSMUEDCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(2)12(14(17)18)16-7-9-5-10(15)13-11(6-9)19-3-4-20-13/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).