1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone

C16H21N5O3 — CID 128990331

IUPAC1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O3/c1-23-11-13-8-14(24-2)9-20(13)15(22)10-21-18-16(17-19-21)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyPCDFPYKDFOWGAY-UONOGXRCSA-N
MW331.38 g/mol
LogP0.60
Rot. Bonds6

About 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone

1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 128990331) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID128990331
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O3/c1-23-11-13-8-14(24-2)9-20(13)15(22)10-21-18-16(17-19-21)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyPCDFPYKDFOWGAY-UONOGXRCSA-N
XLogP0.60
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
3-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 128982647
2-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 128983117
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-propan-2-yltetrazol-1-yl)ethanone
CID 154757057
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
2-(5-phenyltetrazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134813305
1-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 128990353
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 119545660
3-[3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128983150
N-(2-methoxyethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 3188669
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(3-phenyloxaziridin-2-yl)methanone
CID 176801950

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 128990331) is 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is PCDFPYKDFOWGAY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-23-11-13-8-14(24-2)9-20(13)15(22)10-21-18-16(17-19-21)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 331.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 128990331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).