(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one

C16H20N6O2 — CID 167941423

IUPAC(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CC[C@@H](N)C2)n2nnnc2C)c1
InChIInChI=1S/C16H20N6O2/c1-11-18-19-20-22(11)15(16(23)21-7-6-13(17)10-21)9-12-4-3-5-14(8-12)24-2/h3-5,8-9,13H,6-7,10,17H2,1-2H3/b15-9-/t13-/m1/s1
InChIKeyDJDWYAIMMUFDKJ-MLJKTZRHSA-N
MW328.38 g/mol
LogP0.55
Rot. Bonds4

About (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one

(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one (PubChem CID 167941423) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
PubChem CID167941423
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CC[C@@H](N)C2)n2nnnc2C)c1
InChIInChI=1S/C16H20N6O2/c1-11-18-19-20-22(11)15(16(23)21-7-6-13(17)10-21)9-12-4-3-5-14(8-12)24-2/h3-5,8-9,13H,6-7,10,17H2,1-2H3/b15-9-/t13-/m1/s1
InChIKeyDJDWYAIMMUFDKJ-MLJKTZRHSA-N
XLogP0.55
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one (CID 167941423) is (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one is COc1cccc(/C=C(/C(=O)N2CC[C@@H](N)C2)n2nnnc2C)c1.
What is the InChIKey of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
The InChIKey is DJDWYAIMMUFDKJ-MLJKTZRHSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-11-18-19-20-22(11)15(16(23)21-7-6-13(17)10-21)9-12-4-3-5-14(8-12)24-2/h3-5,8-9,13H,6-7,10,17H2,1-2H3/b15-9-/t13-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one?
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one has a molecular weight of 328.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 167941423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).