(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile

C19H21N3O2 — CID 169259990

IUPAC(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1oc(CCCc2ccccc2)nc1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H21N3O2/c1-14-18(19(23)22-12-6-10-16(22)13-20)21-17(24-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyLTOOXHNTETVLPN-INIZCTEOSA-N
MW323.40 g/mol
LogP3.29
Rot. Bonds5

About (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 169259990) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID169259990
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1oc(CCCc2ccccc2)nc1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H21N3O2/c1-14-18(19(23)22-12-6-10-16(22)13-20)21-17(24-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyLTOOXHNTETVLPN-INIZCTEOSA-N
XLogP3.29
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile (CID 169259990) is (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile is Cc1oc(CCCc2ccccc2)nc1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is LTOOXHNTETVLPN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-18(19(23)22-12-6-10-16(22)13-20)21-17(24-14)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-methyl-2-(3-phenylpropyl)-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 169259990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).