1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C12H21N5O2 — CID 55167123

IUPAC1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCn1nnnc1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21N5O2/c1-3-4-6-17-10(13-14-15-17)8-16-7-5-12(2,9-16)11(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyRSRMALOHJPPQDJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.77
Rot. Bonds6

About 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55167123) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55167123
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCCCn1nnnc1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H21N5O2/c1-3-4-6-17-10(13-14-15-17)8-16-7-5-12(2,9-16)11(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyRSRMALOHJPPQDJ-UHFFFAOYSA-N
XLogP0.77
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-butyltetrazol-5-yl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137503
2-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462460
1-butyl-4-methylpiperidine-4-carboxylic acid
CID 63124911
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147792
1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
CID 62655758
2-[1-[(1-butyltetrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441929
N,4-dimethyl-1-[(1-propyltetrazol-5-yl)methyl]piperidin-4-amine
CID 115304896
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
(2R,6S)-4-[(1-butyltetrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 94015004
1-[(1-butyltetrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351710
1-[1-[(1-butyltetrazol-5-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55174124

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 55167123) is 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CCCCn1nnnc1CN1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RSRMALOHJPPQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-4-6-17-10(13-14-15-17)8-16-7-5-12(2,9-16)11(18)19/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55167123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).