1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 65063414

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccc3c(c2)OCCCO3)CC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-8-17(10-13(11)16(18)19)9-12-3-4-14-15(7-12)21-6-2-5-20-14/h3-4,7,11,13H,2,5-6,8-10H2,1H3,(H,18,19)
InChIKeyVXJAANNFJUAMTH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063414) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65063414
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2ccc3c(c2)OCCCO3)CC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-8-17(10-13(11)16(18)19)9-12-3-4-14-15(7-12)21-6-2-5-20-14/h3-4,7,11,13H,2,5-6,8-10H2,1H3,(H,18,19)
InChIKeyVXJAANNFJUAMTH-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 86944671
4-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65063198
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086271
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063506
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122000437
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid (CID 65063414) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(Cc2ccc3c(c2)OCCCO3)CC1C(=O)O.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VXJAANNFJUAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-8-17(10-13(11)16(18)19)9-12-3-4-14-15(7-12)21-6-2-5-20-14/h3-4,7,11,13H,2,5-6,8-10H2,1H3,(H,18,19).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).