2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid

C16H21NO4 — CID 65068120

IUPAC2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO4/c18-16(19)10-13-3-1-6-17(13)11-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19)
InChIKeyRTYVGTLAUORLGR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds4

About 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid

2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 65068120) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID65068120
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO4/c18-16(19)10-13-3-1-6-17(13)11-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19)
InChIKeyRTYVGTLAUORLGR-UHFFFAOYSA-N
XLogP2.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 111462081
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 83240966
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid (CID 65068120) is 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is RTYVGTLAUORLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)10-13-3-1-6-17(13)11-12-4-5-14-15(9-12)21-8-2-7-20-14/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,19).
What are the key properties of 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65068120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).