2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

C16H21ClN2O4 — CID 129323526

IUPAC2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(18-8-14(20)21)2-3-19(10-16)9-11-6-12(17)15-13(7-11)22-4-5-23-15/h6-7,18H,2-5,8-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyBKPUWTBQVFZRCE-INIZCTEOSA-N
MW340.81 g/mol
LogP1.75
Rot. Bonds5

About 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (PubChem CID 129323526) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
PubChem CID129323526
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C16H21ClN2O4/c1-16(18-8-14(20)21)2-3-19(10-16)9-11-6-12(17)15-13(7-11)22-4-5-23-15/h6-7,18H,2-5,8-10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyBKPUWTBQVFZRCE-INIZCTEOSA-N
XLogP1.75
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid with MolForge

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Related Compounds

(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 100647776
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
2-[[1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 167871164
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (CID 129323526) is 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is C[C@]1(NCC(=O)O)CCN(Cc2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The InChIKey is BKPUWTBQVFZRCE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(18-8-14(20)21)2-3-19(10-16)9-11-6-12(17)15-13(7-11)22-4-5-23-15/h6-7,18H,2-5,8-10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid has a molecular weight of 340.81 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129323526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).